ISDA: 14UT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DN6

IUPAC Name: N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CNCCN1

InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

InChI Key: GLUUGHFHXGJENI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H12 F3 N3 O2 S

Molecular weight: 247.239

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(NCC(F)(F)F)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C6H12F3N3O2S/c7-6(8,9)5-11-15(13,14)12-3-1-10-2-4-12/h10-11H,1-5H2
InChIKey	InChI	1.06	SQFFSJOCBCQCAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CN[S](=O)(=O)N1CCNCC1
SMILES	CACTVS	3.385	FC(F)(F)CN[S](=O)(=O)N1CCNCC1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1CN(CCN1)S(=O)(=O)NCC(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	C1CN(CCN1)S(=O)(=O)NCC(F)(F)F