3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile

C46H23Cl8N7O6S4 — CID 160942594

IUPAC3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Cl)c([N+](=O)[O-])c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(N)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)Cl)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6Cl3NO2S2.C13H6Cl2N2O2S.C13H8Cl2N2S.C7H3ClN2O2/c14-9-4-10(15)6-11(5-9)20-12-2-1-8(7-17)3-13(12)21(16,18)19;14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19;14-9-4-10(15)6-11(5-9)18-13-2-1-8(7-16)3-12(13)17;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-6H;1-6H;1-6H,17H2;1-3H
InChIKeySURSDLAEQIMIQH-UHFFFAOYSA-N
MW1181.62 g/mol
LogP16.59
Rot. Bonds9

About 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile

3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile (PubChem CID 160942594) has the molecular formula C46H23Cl8N7O6S4 and a molecular weight of 1181.62 g/mol. Its IUPAC name is 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile
PubChem CID160942594
Molecular FormulaC46H23Cl8N7O6S4
Molecular Weight1181.62 g/mol
Exact Mass1176.81
IUPAC Name3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile
SMILESN#Cc1ccc(Cl)c([N+](=O)[O-])c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(N)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)Cl)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H6Cl3NO2S2.C13H6Cl2N2O2S.C13H8Cl2N2S.C7H3ClN2O2/c14-9-4-10(15)6-11(5-9)20-12-2-1-8(7-17)3-13(12)21(16,18)19;14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19;14-9-4-10(15)6-11(5-9)18-13-2-1-8(7-16)3-12(13)17;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-6H;1-6H;1-6H,17H2;1-3H
InChIKeySURSDLAEQIMIQH-UHFFFAOYSA-N
XLogP16.59
TPSA241.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.62
LogP ≤ 516.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile 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

4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 56959404
4-(3,5-dichlorophenyl)sulfanyl-3-(4-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrobromide
CID 56959402
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
CID 10687474
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile?
The IUPAC name of 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile (CID 160942594) is 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile is N#Cc1ccc(Cl)c([N+](=O)[O-])c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(N)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)Cl)c1.N#Cc1ccc(Sc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile?
The InChIKey is SURSDLAEQIMIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO2S2.C13H6Cl2N2O2S.C13H8Cl2N2S.C7H3ClN2O2/c14-9-4-10(15)6-11(5-9)20-12-2-1-8(7-17)3-13(12)21(16,18)19;14-9-4-10(15)6-11(5-9)20-13-2-1-8(7-16)3-12(13)17(18)19;14-9-4-10(15)6-11(5-9)18-13-2-1-8(7-16)3-12(13)17;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-6H;1-6H;1-6H,17H2;1-3H.
What are the key properties of 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile?
3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile has a molecular weight of 1181.62 g/mol, XLogP of 16.59, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,5-dichlorophenyl)sulfanylbenzonitrile;4-chloro-3-nitrobenzonitrile;5-cyano-2-(3,5-dichlorophenyl)sulfanylbenzenesulfonyl chloride;4-(3,5-dichlorophenyl)sulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 160942594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).