3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid

C22H19ClN2O4S2 — CID 22496220

IUPAC3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(NS(=O)(=O)c3ccc(C#N)cc3Cl)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19ClN2O4S2/c1-13(2)9-14-3-6-16(7-4-14)19-11-18(21(30-19)22(26)27)25-31(28,29)20-8-5-15(12-24)10-17(20)23/h3-8,10-11,13,25H,9H2,1-2H3,(H,26,27)
InChIKeyGZNQIZXDGFRFOT-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.64
Rot. Bonds7

About 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid

3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 22496220) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid
PubChem CID22496220
Molecular FormulaC22H19ClN2O4S2
Molecular Weight474.99 g/mol
Exact Mass474.05
IUPAC Name3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)Cc1ccc(-c2cc(NS(=O)(=O)c3ccc(C#N)cc3Cl)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19ClN2O4S2/c1-13(2)9-14-3-6-16(7-4-14)19-11-18(21(30-19)22(26)27)25-31(28,29)20-8-5-15(12-24)10-17(20)23/h3-8,10-11,13,25H,9H2,1-2H3,(H,26,27)
InChIKeyGZNQIZXDGFRFOT-UHFFFAOYSA-N
XLogP5.64
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid (CID 22496220) is 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid is CC(C)Cc1ccc(-c2cc(NS(=O)(=O)c3ccc(C#N)cc3Cl)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is GZNQIZXDGFRFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c1-13(2)9-14-3-6-16(7-4-14)19-11-18(21(30-19)22(26)27)25-31(28,29)20-8-5-15(12-24)10-17(20)23/h3-8,10-11,13,25H,9H2,1-2H3,(H,26,27).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid?
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-5-[4-(2-methylpropyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22496220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).