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

C18H14ClNO4S2 — CID 503525

IUPAC3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C18H14ClNO4S2/c1-11-9-13(19)7-8-16(11)26(23,24)20-14-10-15(25-17(14)18(21)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)
InChIKeyMNHXBYXMXSZEQV-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.88
Rot. Bonds5

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

3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 503525) has the molecular formula C18H14ClNO4S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
PubChem CID503525
Molecular FormulaC18H14ClNO4S2
Molecular Weight407.90 g/mol
Exact Mass407.01
IUPAC Name3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
SMILESCc1cc(Cl)ccc1S(=O)(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C18H14ClNO4S2/c1-11-9-13(19)7-8-16(11)26(23,24)20-14-10-15(25-17(14)18(21)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)
InChIKeyMNHXBYXMXSZEQV-UHFFFAOYSA-N
XLogP4.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.88
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-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid (CID 503525) is 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is MNHXBYXMXSZEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S2/c1-11-9-13(19)7-8-16(11)26(23,24)20-14-10-15(25-17(14)18(21)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22).
What are the key properties of 3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-chloro-2-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 407.90 g/mol, XLogP of 4.88, 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-methylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 503525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).