3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid

C14H20N2O4S — CID 58443344

IUPAC3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCCN1c1ccc(C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-4-8-16(10)13-7-6-11(14(17)18)9-12(13)15-21(2,19)20/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyJVPMHOCXGPRODN-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.14
Rot. Bonds4

About 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid

3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid (PubChem CID 58443344) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
PubChem CID58443344
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
SMILESCC1CCCCN1c1ccc(C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-10-5-3-4-8-16(10)13-7-6-11(14(17)18)9-12(13)15-21(2,19)20/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyJVPMHOCXGPRODN-UHFFFAOYSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid (CID 58443344) is 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid is CC1CCCCN1c1ccc(C(=O)O)cc1NS(C)(=O)=O.
What is the InChIKey of 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid?
The InChIKey is JVPMHOCXGPRODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-5-3-4-8-16(10)13-7-6-11(14(17)18)9-12(13)15-21(2,19)20/h6-7,9-10,15H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid?
3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 58443344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).