3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid

C18H12N2O4S — CID 45475653

IUPAC3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)O)cc1
InChIInChI=1S/C18H12N2O4S/c19-11-12-5-7-15(8-6-12)25(23,24)20-17-10-14-4-2-1-3-13(14)9-16(17)18(21)22/h1-10,20H,(H,21,22)
InChIKeyJPTAWQNBFUMQHO-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.21
Rot. Bonds4

About 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid

3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid (PubChem CID 45475653) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
PubChem CID45475653
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
SMILESN#Cc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)O)cc1
InChIInChI=1S/C18H12N2O4S/c19-11-12-5-7-15(8-6-12)25(23,24)20-17-10-14-4-2-1-3-13(14)9-16(17)18(21)22/h1-10,20H,(H,21,22)
InChIKeyJPTAWQNBFUMQHO-UHFFFAOYSA-N
XLogP3.21
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
CID 71067312
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 51135610
3-[(4-cyanophenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43442992
3-(tert-butylsulfonylamino)naphthalene-2-carboxylic acid
CID 63688592
3-(dimethylsulfamoylamino)naphthalene-2-carboxylic acid
CID 28788057
3-[(2-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16776827
4-cyano-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 4584042
2-chloro-5-[(2-cyanophenyl)sulfamoyl]benzoic acid
CID 110757054
4-cyano-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 26979603
N-(4-cyanophenyl)-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 26699329

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid (CID 45475653) is 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid is N#Cc1ccc(S(=O)(=O)Nc2cc3ccccc3cc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid?
The InChIKey is JPTAWQNBFUMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S/c19-11-12-5-7-15(8-6-12)25(23,24)20-17-10-14-4-2-1-3-13(14)9-16(17)18(21)22/h1-10,20H,(H,21,22).
What are the key properties of 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid?
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 45475653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).