N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

C17H20N4O4S2 — CID 9142489

IUPACN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)s1
InChIInChI=1S/C17H20N4O4S2/c1-12-5-8-17(26-12)13(2)18-19-15-7-6-14(11-16(15)21(22)23)27(24,25)20-9-3-4-10-20/h5-8,11,19H,3-4,9-10H2,1-2H3/b18-13-
InChIKeyKFABULCTROJSHU-AQTBWJFISA-N
MW408.51 g/mol
LogP3.59
Rot. Bonds6

About N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline

N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (PubChem CID 9142489) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
PubChem CID9142489
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC NameN-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
SMILESC/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)s1
InChIInChI=1S/C17H20N4O4S2/c1-12-5-8-17(26-12)13(2)18-19-15-7-6-14(11-16(15)21(22)23)27(24,25)20-9-3-4-10-20/h5-8,11,19H,3-4,9-10H2,1-2H3/b18-13-
InChIKeyKFABULCTROJSHU-AQTBWJFISA-N
XLogP3.59
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
5-methoxy-2-[C-methyl-N-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)carbonimidoyl]phenol
CID 3893577
N-[(Z)-5-methylhexan-2-ylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6251475
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
2-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]phenol
CID 4225514
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 5238261
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
3-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 3970976
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline (CID 9142489) is N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is C/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(C)s1.
What is the InChIKey of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is KFABULCTROJSHU-AQTBWJFISA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-12-5-8-17(26-12)13(2)18-19-15-7-6-14(11-16(15)21(22)23)27(24,25)20-9-3-4-10-20/h5-8,11,19H,3-4,9-10H2,1-2H3/b18-13-.
What are the key properties of N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline?
N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 408.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 9142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).