5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile

C17H13ClN4O4S — CID 71613858

IUPAC5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
SMILESN#CC1=C(N)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4O4S/c18-12-3-1-2-11(8-12)16-10-21(17(20)15(16)9-19)27(25,26)14-6-4-13(5-7-14)22(23)24/h1-8,16H,10,20H2
InChIKeyXSXCTOPSTVLNDB-UHFFFAOYSA-N
MW404.84 g/mol
LogP2.73
Rot. Bonds4

About 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile

5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile (PubChem CID 71613858) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
PubChem CID71613858
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC Name5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
SMILESN#CC1=C(N)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN4O4S/c18-12-3-1-2-11(8-12)16-10-21(17(20)15(16)9-19)27(25,26)14-6-4-13(5-7-14)22(23)24/h1-8,16H,10,20H2
InChIKeyXSXCTOPSTVLNDB-UHFFFAOYSA-N
XLogP2.73
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile 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

(5S,10S)-10-(3-chlorophenyl)-7-(4-nitrophenyl)sulfonyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335489
(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
CID 135058790
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
3-(3-chlorophenyl)-1-methylsulfonyl-2,3-dihydroindole
CID 18675452
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The IUPAC name of 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile (CID 71613858) is 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile is N#CC1=C(N)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1c1cccc(Cl)c1.
What is the InChIKey of 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The InChIKey is XSXCTOPSTVLNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c18-12-3-1-2-11(8-12)16-10-21(17(20)15(16)9-19)27(25,26)14-6-4-13(5-7-14)22(23)24/h1-8,16H,10,20H2.
What are the key properties of 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile has a molecular weight of 404.84 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 71613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).