5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid

C16H14N2O5S — CID 139733693

IUPAC5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C16H14N2O5S/c1-23-15-7-6-13(8-14(15)16(19)20)24(21,22)18-10-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3,(H,19,20)
InChIKeyQKEFKQDHTJCCDH-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.74
Rot. Bonds6

About 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid

5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid (PubChem CID 139733693) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
PubChem CID139733693
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C16H14N2O5S/c1-23-15-7-6-13(8-14(15)16(19)20)24(21,22)18-10-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3,(H,19,20)
InChIKeyQKEFKQDHTJCCDH-UHFFFAOYSA-N
XLogP1.74
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 6471587
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
5-[(4-fluorophenyl)methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 46763335
(4-cyanophenyl)methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664523
2-methoxy-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525950
5-(4-hydroxybutylsulfamoyl)-2-methoxybenzoic acid
CID 106840452
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid (CID 139733693) is 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)NCc2ccc(C#N)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid?
The InChIKey is QKEFKQDHTJCCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-23-15-7-6-13(8-14(15)16(19)20)24(21,22)18-10-12-4-2-11(9-17)3-5-12/h2-8,18H,10H2,1H3,(H,19,20).
What are the key properties of 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid?
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid has a molecular weight of 346.36 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 139733693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).