2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid

C30H36N2O5S — CID 58159075

IUPAC2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)[C@H]2CC(c3cccc4ccccc34)O[C@@H]2CC2CCCN(C)C2)cc1
InChIInChI=1S/C30H36N2O5S/c1-20-12-14-23(15-13-20)38(35,36)31-29(30(33)34)26-18-28(25-11-5-9-22-8-3-4-10-24(22)25)37-27(26)17-21-7-6-16-32(2)19-21/h3-5,8-15,21,26-29,31H,6-7,16-19H2,1-2H3,(H,33,34)/t21?,26-,27+,28?,29?/m0/s1
InChIKeyRRLKQVHNNCKALE-PVYPMIKBSA-N
MW536.69 g/mol
LogP4.76
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid

2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid (PubChem CID 58159075) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid
PubChem CID58159075
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)[C@H]2CC(c3cccc4ccccc34)O[C@@H]2CC2CCCN(C)C2)cc1
InChIInChI=1S/C30H36N2O5S/c1-20-12-14-23(15-13-20)38(35,36)31-29(30(33)34)26-18-28(25-11-5-9-22-8-3-4-10-24(22)25)37-27(26)17-21-7-6-16-32(2)19-21/h3-5,8-15,21,26-29,31H,6-7,16-19H2,1-2H3,(H,33,34)/t21?,26-,27+,28?,29?/m0/s1
InChIKeyRRLKQVHNNCKALE-PVYPMIKBSA-N
XLogP4.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid (CID 58159075) is 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)[C@H]2CC(c3cccc4ccccc34)O[C@@H]2CC2CCCN(C)C2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid?
The InChIKey is RRLKQVHNNCKALE-PVYPMIKBSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-20-12-14-23(15-13-20)38(35,36)31-29(30(33)34)26-18-28(25-11-5-9-22-8-3-4-10-24(22)25)37-27(26)17-21-7-6-16-32(2)19-21/h3-5,8-15,21,26-29,31H,6-7,16-19H2,1-2H3,(H,33,34)/t21?,26-,27+,28?,29?/m0/s1.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid?
2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid has a molecular weight of 536.69 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-2-[(1-methylpiperidin-3-yl)methyl]-5-naphthalen-1-yloxolan-3-yl]acetic acid is sourced from PubChem (CID 58159075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).