5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid

C13H15N7O3S — CID 169345602

IUPAC5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
SMILESCN(C)Cc1ccc(NC=C(C#N)c2nn[nH]n2)cc1S(=O)(=O)O
InChIInChI=1S/C13H15N7O3S/c1-20(2)8-9-3-4-11(5-12(9)24(21,22)23)15-7-10(6-14)13-16-18-19-17-13/h3-5,7,15H,8H2,1-2H3,(H,21,22,23)(H,16,17,18,19)
InChIKeyNAYLVEQAJBKOCO-UHFFFAOYSA-N
MW349.38 g/mol
LogP0.48
Rot. Bonds6

About 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid (PubChem CID 169345602) has the molecular formula C13H15N7O3S and a molecular weight of 349.38 g/mol. Its IUPAC name is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
PubChem CID169345602
Molecular FormulaC13H15N7O3S
Molecular Weight349.38 g/mol
Exact Mass349.10
IUPAC Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
SMILESCN(C)Cc1ccc(NC=C(C#N)c2nn[nH]n2)cc1S(=O)(=O)O
InChIInChI=1S/C13H15N7O3S/c1-20(2)8-9-3-4-11(5-12(9)24(21,22)23)15-7-10(6-14)13-16-18-19-17-13/h3-5,7,15H,8H2,1-2H3,(H,21,22,23)(H,16,17,18,19)
InChIKeyNAYLVEQAJBKOCO-UHFFFAOYSA-N
XLogP0.48
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 169344364
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid (CID 169345602) is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid is CN(C)Cc1ccc(NC=C(C#N)c2nn[nH]n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid?
The InChIKey is NAYLVEQAJBKOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3S/c1-20(2)8-9-3-4-11(5-12(9)24(21,22)23)15-7-10(6-14)13-16-18-19-17-13/h3-5,7,15H,8H2,1-2H3,(H,21,22,23)(H,16,17,18,19).
What are the key properties of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid?
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid has a molecular weight of 349.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 169345602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).