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

C15H13N9O3S — CID 169346984

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)nc1
InChIInChI=1S/C15H13N9O3S/c1-27-12-8-18-15(19-9-12)22-28(25,26)13-4-2-11(3-5-13)17-7-10(6-16)14-20-23-24-21-14/h2-5,7-9,17H,1H3,(H,18,19,22)(H,20,21,23,24)
InChIKeyTVWILYOYQRQTHR-UHFFFAOYSA-N
MW399.40 g/mol
LogP0.78
Rot. Bonds7

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

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (PubChem CID 169346984) has the molecular formula C15H13N9O3S and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
PubChem CID169346984
Molecular FormulaC15H13N9O3S
Molecular Weight399.40 g/mol
Exact Mass399.09
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)nc1
InChIInChI=1S/C15H13N9O3S/c1-27-12-8-18-15(19-9-12)22-28(25,26)13-4-2-11(3-5-13)17-7-10(6-16)14-20-23-24-21-14/h2-5,7-9,17H,1H3,(H,18,19,22)(H,20,21,23,24)
InChIKeyTVWILYOYQRQTHR-UHFFFAOYSA-N
XLogP0.78
TPSA171.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
CID 169345615
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 169344558
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
3-[4-[2-(diethylamino)ethoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345611
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (CID 169346984) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is COc1cnc(NS(=O)(=O)c2ccc(NC=C(C#N)c3nn[nH]n3)cc2)nc1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The InChIKey is TVWILYOYQRQTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N9O3S/c1-27-12-8-18-15(19-9-12)22-28(25,26)13-4-2-11(3-5-13)17-7-10(6-16)14-20-23-24-21-14/h2-5,7-9,17H,1H3,(H,18,19,22)(H,20,21,23,24).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide has a molecular weight of 399.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 169346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).