3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid

C28H27N3O4S — CID 168763723

IUPAC3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CN(c3cccc(C(=O)O)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H27N3O4S/c1-21-12-14-24(15-13-21)36(34,35)31(18-22-8-3-2-4-9-22)23-19-30(20-23)26-11-7-10-25(28(32)33)27(26)29-16-5-6-17-29/h2-17,23H,18-20H2,1H3,(H,32,33)
InChIKeyDRCGMRWRJPNAMB-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.56
Rot. Bonds8

About 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid

3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 168763723) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
PubChem CID168763723
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CN(c3cccc(C(=O)O)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H27N3O4S/c1-21-12-14-24(15-13-21)36(34,35)31(18-22-8-3-2-4-9-22)23-19-30(20-23)26-11-7-10-25(28(32)33)27(26)29-16-5-6-17-29/h2-17,23H,18-20H2,1H3,(H,32,33)
InChIKeyDRCGMRWRJPNAMB-UHFFFAOYSA-N
XLogP4.56
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid (CID 168763723) is 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C2CN(c3cccc(C(=O)O)c3-n3cccc3)C2)cc1.
What is the InChIKey of 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is DRCGMRWRJPNAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-21-12-14-24(15-13-21)36(34,35)31(18-22-8-3-2-4-9-22)23-19-30(20-23)26-11-7-10-25(28(32)33)27(26)29-16-5-6-17-29/h2-17,23H,18-20H2,1H3,(H,32,33).
What are the key properties of 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid?
3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 501.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl-(4-methylphenyl)sulfonylamino]azetidin-1-yl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 168763723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).