3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid

C16H17NO4S — CID 2384641

IUPAC3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-13-7-9-14(10-8-13)17(12-11-16(18)19)22(20,21)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyYPWXXCNQOGZMDN-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.67
Rot. Bonds6

About 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid

3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid (PubChem CID 2384641) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid
PubChem CID2384641
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H17NO4S/c1-13-7-9-14(10-8-13)17(12-11-16(18)19)22(20,21)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeyYPWXXCNQOGZMDN-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid (CID 2384641) is 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid?
The InChIKey is YPWXXCNQOGZMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-13-7-9-14(10-8-13)17(12-11-16(18)19)22(20,21)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid?
3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 2384641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).