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

C18H17N7O2S — CID 169344558

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESN#CC(=CNc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H17N7O2S/c19-12-15(18-22-24-25-23-18)13-20-16-6-8-17(9-7-16)28(26,27)21-11-10-14-4-2-1-3-5-14/h1-9,13,20-21H,10-11H2,(H,22,23,24,25)
InChIKeyPRWRLWOKMBRNAX-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.70
Rot. Bonds8

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

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 169344558) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID169344558
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
SMILESN#CC(=CNc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H17N7O2S/c19-12-15(18-22-24-25-23-18)13-20-16-6-8-17(9-7-16)28(26,27)21-11-10-14-4-2-1-3-5-14/h1-9,13,20-21H,10-11H2,(H,22,23,24,25)
InChIKeyPRWRLWOKMBRNAX-UHFFFAOYSA-N
XLogP1.70
TPSA136.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
CID 169346515
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177
2-cyano-N-[4-(2-phenylethylsulfamoyl)phenyl]acetamide
CID 168522081
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
3-[4-(3-oxo-1H-isoindol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344111
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide (CID 169344558) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide is N#CC(=CNc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is PRWRLWOKMBRNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c19-12-15(18-22-24-25-23-18)13-20-16-6-8-17(9-7-16)28(26,27)21-11-10-14-4-2-1-3-5-14/h1-9,13,20-21H,10-11H2,(H,22,23,24,25).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 169344558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).