3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide

C19H19N7O4S2 — CID 169345506

IUPAC3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C19H19N7O4S2/c1-13-4-6-15(7-5-13)31(27,28)18-9-8-16(32(29,30)26(2)3)10-17(18)21-12-14(11-20)19-22-24-25-23-19/h4-10,12,21H,1-3H3,(H,22,23,24,25)
InChIKeyAKUZHHQBNVUWRR-UHFFFAOYSA-N
MW473.54 g/mol
LogP1.57
Rot. Bonds7

About 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide

3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 169345506) has the molecular formula C19H19N7O4S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID169345506
Molecular FormulaC19H19N7O4S2
Molecular Weight473.54 g/mol
Exact Mass473.09
IUPAC Name3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C19H19N7O4S2/c1-13-4-6-15(7-5-13)31(27,28)18-9-8-16(32(29,30)26(2)3)10-17(18)21-12-14(11-20)19-22-24-25-23-19/h4-10,12,21H,1-3H3,(H,22,23,24,25)
InChIKeyAKUZHHQBNVUWRR-UHFFFAOYSA-N
XLogP1.57
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylphenyl]pentanamide
CID 169343117
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296
3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343579
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
5-(4-tert-butylphenyl)sulfanyl-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzenesulfonic acid
CID 169345504
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 169345506) is 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is AKUZHHQBNVUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S2/c1-13-4-6-15(7-5-13)31(27,28)18-9-8-16(32(29,30)26(2)3)10-17(18)21-12-14(11-20)19-22-24-25-23-19/h4-10,12,21H,1-3H3,(H,22,23,24,25).
What are the key properties of 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide?
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 473.54 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-dimethyl-4-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 169345506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).