3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide

C41H41ClN4O5S — CID 163593149

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide (PubChem CID 163593149) has the molecular formula C41H41ClN4O5S and a molecular weight of 737.32 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide
• PubChem CID: 163593149
• Molecular Formula: C41H41ClN4O5S
• Molecular Weight: 737.32 g/mol
• Exact Mass: 736.25
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)c1cccc(CNC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)n[nH]c4C)c3C2)c1
• InChI: InChI=1S/C41H41ClN4O5S/c1-24-11-6-7-17-37(24)52(49,50)46-40(47)30-13-8-12-29(21-30)23-43-41(48)36-22-35-32(14-9-15-34(35)38-27(4)44-45-28(38)5)33(36)16-10-18-51-31-19-25(2)39(42)26(3)20-31/h6-9,11-15,17,19-21H,10,16,18,22-23H2,1-5H3,(H,43,48)(H,44,45)(H,46,47)
• InChIKey: HDTNZQKUNVRXRN-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 130.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.32
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide (CID 163593149) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)c1cccc(CNC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)n[nH]c4C)c3C2)c1.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide?

The InChIKey is HDTNZQKUNVRXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN4O5S/c1-24-11-6-7-17-37(24)52(49,50)46-40(47)30-13-8-12-29(21-30)23-43-41(48)36-22-35-32(14-9-15-34(35)38-27(4)44-45-28(38)5)33(36)16-10-18-51-31-19-25(2)39(42)26(3)20-31/h6-9,11-15,17,19-21H,10,16,18,22-23H2,1-5H3,(H,43,48)(H,44,45)(H,46,47).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide has a molecular weight of 737.32 g/mol, XLogP of 7.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[3-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1H-indene-2-carboxamide is sourced from PubChem (CID 163593149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).