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

C18H19NO5S — CID 4590454

IUPAC3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)25(23,24)14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySXHCYFMPUZYMOG-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.26
Rot. Bonds6

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

3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid (PubChem CID 4590454) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
PubChem CID4590454
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)25(23,24)14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySXHCYFMPUZYMOG-UHFFFAOYSA-N
XLogP3.26
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
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4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid?
The IUPAC name of 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid (CID 4590454) is 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid?
The canonical SMILES for 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid is CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid?
The InChIKey is SXHCYFMPUZYMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)25(23,24)14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid?
3-(butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.26, 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-methylphenyl)sulfonylbenzoic acid is sourced from PubChem (CID 4590454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).