3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid

C19H16ClNO4S2 — CID 503517

IUPAC3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C19H16ClNO4S2/c1-11-9-17(12(2)8-14(11)20)27(24,25)21-15-10-16(26-18(15)19(22)23)13-6-4-3-5-7-13/h3-10,21H,1-2H3,(H,22,23)
InChIKeyBHKHERHIEAOOFN-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.18
Rot. Bonds5

About 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid

3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503517) has the molecular formula C19H16ClNO4S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503517
Molecular FormulaC19H16ClNO4S2
Molecular Weight421.93 g/mol
Exact Mass421.02
IUPAC Name3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)cc1Cl
InChIInChI=1S/C19H16ClNO4S2/c1-11-9-17(12(2)8-14(11)20)27(24,25)21-15-10-16(26-18(15)19(22)23)13-6-4-3-5-7-13/h3-10,21H,1-2H3,(H,22,23)
InChIKeyBHKHERHIEAOOFN-UHFFFAOYSA-N
XLogP5.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (CID 503517) is 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is BHKHERHIEAOOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S2/c1-11-9-17(12(2)8-14(11)20)27(24,25)21-15-10-16(26-18(15)19(22)23)13-6-4-3-5-7-13/h3-10,21H,1-2H3,(H,22,23).
What are the key properties of 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 421.93 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).