ISDA: 6D4R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FWY

IUPAC Name: [4-(isoquinoline-5-sulfonyl)piperazin-1-yl](3-nitrophenyl)methanone

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1

InChI: InChI=1S/C20H19N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h1-10,15H,11-14H2

InChI Key: UNKUGCCLZXXHQP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H18 N4 O5 S

Molecular weight: 426.446

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[4-(isoquinoline-5-sulfonyl)piperazin-1-yl](3-nitrophenyl)methanone
OpenEye OEToolkits	3.1.0.0	(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1cccc2cnccc21)N1CCN(CC1)C(=O)c1cccc(c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C20H18N4O5S/c25-20(15-3-1-5-17(13-15)24(26)27)22-9-11-23(12-10-22)30(28,29)19-6-2-4-16-14-21-8-7-18(16)19/h1-8,13-14H,9-12H2
InChIKey	InChI	1.06	DRMWUBAIUNPOBH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)C(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4

Chemical Database Mapping

Database	Reference ID
PubChem	138105925