N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide

C31H23ClN2O4S — CID 142835371

About N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide

N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide (PubChem CID 142835371) has the molecular formula C31H23ClN2O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide
• PubChem CID: 142835371
• Molecular Formula: C31H23ClN2O4S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide
• SMILES: Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(=O)(=O)NC(=O)C2=CC=C=C=C2)cc1
• InChI: InChI=1S/C31H23ClN2O4S/c1-22-12-18-29(28-20-25(32)13-19-30(28)38-21-23-8-4-2-5-9-23)34(22)26-14-16-27(17-15-26)39(36,37)33-31(35)24-10-6-3-7-11-24/h2,4-6,8-20H,21H2,1H3,(H,33,35)
• InChIKey: SHLDMATZKCLKED-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide?

The IUPAC name of N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide (CID 142835371) is N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide.

What is the SMILES notation for N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide?

The canonical SMILES for N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide is Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(=O)(=O)NC(=O)C2=CC=C=C=C2)cc1.

What is the InChIKey of N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide?

The InChIKey is SHLDMATZKCLKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O4S/c1-22-12-18-29(28-20-25(32)13-19-30(28)38-21-23-8-4-2-5-9-23)34(22)26-14-16-27(17-15-26)39(36,37)33-31(35)24-10-6-3-7-11-24/h2,4-6,8-20H,21H2,1H3,(H,33,35).

What are the key properties of N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide?

N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide has a molecular weight of 555.06 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]phenyl]sulfonylcyclohexa-1,3,4,5-tetraene-1-carboxamide is sourced from PubChem (CID 142835371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).