N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide

C18H17N7O2S — CID 169345296

IUPACN-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H17N7O2S/c1-25(13-14-5-3-2-4-6-14)28(26,27)17-9-7-16(8-10-17)20-12-15(11-19)18-21-23-24-22-18/h2-10,12,20H,13H2,1H3,(H,21,22,23,24)
InChIKeyAUKYOUAUCBGPOQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.00
Rot. Bonds7

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

N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide (PubChem CID 169345296) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
PubChem CID169345296
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC NameN-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C18H17N7O2S/c1-25(13-14-5-3-2-4-6-14)28(26,27)17-9-7-16(8-10-17)20-12-15(11-19)18-21-23-24-22-18/h2-10,12,20H,13H2,1H3,(H,21,22,23,24)
InChIKeyAUKYOUAUCBGPOQ-UHFFFAOYSA-N
XLogP2.00
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 169344558
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-[4-(2-hydroxyethylsulfonylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344609
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8812502
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
3-[2-[[benzyl(ethyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346346
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
CID 169346515
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide (CID 169345296) is N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide?
The InChIKey is AUKYOUAUCBGPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-25(13-14-5-3-2-4-6-14)28(26,27)17-9-7-16(8-10-17)20-12-15(11-19)18-21-23-24-22-18/h2-10,12,20H,13H2,1H3,(H,21,22,23,24).
What are the key properties of N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide?
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide has a molecular weight of 395.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 169345296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).