3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid

C17H16ClNO5S — CID 4590452

IUPAC3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-2-3-16(20)19-14-10-11(17(21)22)4-9-15(14)25(23,24)13-7-5-12(18)6-8-13/h4-10H,2-3H2,1H3,(H,19,20)(H,21,22)
InChIKeyCUDCGKGTLQSQPS-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.61
Rot. Bonds6

About 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid

3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid (PubChem CID 4590452) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid
PubChem CID4590452
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-2-3-16(20)19-14-10-11(17(21)22)4-9-15(14)25(23,24)13-7-5-12(18)6-8-13/h4-10H,2-3H2,1H3,(H,19,20)(H,21,22)
InChIKeyCUDCGKGTLQSQPS-UHFFFAOYSA-N
XLogP3.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid?
The IUPAC name of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid (CID 4590452) is 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid?
The canonical SMILES for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid is CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid?
The InChIKey is CUDCGKGTLQSQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-2-3-16(20)19-14-10-11(17(21)22)4-9-15(14)25(23,24)13-7-5-12(18)6-8-13/h4-10H,2-3H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid?
3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid has a molecular weight of 381.84 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid is sourced from PubChem (CID 4590452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).