2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide

C11H8ClN11O2S — CID 169342507

IUPAC2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#CC(=CNc1cc(Cl)c(S(N)(=O)=O)cc1-c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C11H8ClN11O2S/c12-7-2-8(15-4-5(3-13)10-16-20-21-17-10)6(11-18-22-23-19-11)1-9(7)26(14,24)25/h1-2,4,15H,(H2,14,24,25)(H,16,17,20,21)(H,18,19,22,23)
InChIKeyOFUNOBCQPCBEDU-UHFFFAOYSA-N
MW393.78 g/mol
LogP-0.34
Rot. Bonds5

About 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide

2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 169342507) has the molecular formula C11H8ClN11O2S and a molecular weight of 393.78 g/mol. Its IUPAC name is 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID169342507
Molecular FormulaC11H8ClN11O2S
Molecular Weight393.78 g/mol
Exact Mass393.03
IUPAC Name2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESN#CC(=CNc1cc(Cl)c(S(N)(=O)=O)cc1-c1nn[nH]n1)c1nn[nH]n1
InChIInChI=1S/C11H8ClN11O2S/c12-7-2-8(15-4-5(3-13)10-16-20-21-17-10)6(11-18-22-23-19-11)1-9(7)26(14,24)25/h1-2,4,15H,(H2,14,24,25)(H,16,17,20,21)(H,18,19,22,23)
InChIKeyOFUNOBCQPCBEDU-UHFFFAOYSA-N
XLogP-0.34
TPSA204.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
CID 169346820
3-(4-chloro-5-fluoro-2-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345427
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
2-chloro-N'-[5-chloro-4-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]ethanimidamide
CID 169365306
3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345826
3-[(5-chloro-1,3-benzoxazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide (CID 169342507) is 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide is N#CC(=CNc1cc(Cl)c(S(N)(=O)=O)cc1-c1nn[nH]n1)c1nn[nH]n1.
What is the InChIKey of 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is OFUNOBCQPCBEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN11O2S/c12-7-2-8(15-4-5(3-13)10-16-20-21-17-10)6(11-18-22-23-19-11)1-9(7)26(14,24)25/h1-2,4,15H,(H2,14,24,25)(H,16,17,20,21)(H,18,19,22,23).
What are the key properties of 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide?
2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 393.78 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 169342507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).