N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide

C24H30ClN3O7S2 — CID 123148502

About N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide

N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide (PubChem CID 123148502) has the molecular formula C24H30ClN3O7S2 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide
• PubChem CID: 123148502
• Molecular Formula: C24H30ClN3O7S2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide
• SMILES: CCCCNCCCS(=O)(=O)NC(=O)c1oc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)cc1OC
• InChI: InChI=1S/C24H30ClN3O7S2/c1-4-5-12-26-13-6-15-36(30,31)27-24(29)23-21(34-3)16-20(35-23)22-19(25)11-14-28(22)37(32,33)18-9-7-17(2)8-10-18/h7-11,14,16,26H,4-6,12-13,15H2,1-3H3,(H,27,29)
• InChIKey: WASRNQPKQSOTDR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 136.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide?

The IUPAC name of N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide (CID 123148502) is N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide.

What is the SMILES notation for N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide?

The canonical SMILES for N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide is CCCCNCCCS(=O)(=O)NC(=O)c1oc(-c2c(Cl)ccn2S(=O)(=O)c2ccc(C)cc2)cc1OC.

What is the InChIKey of N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide?

The InChIKey is WASRNQPKQSOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O7S2/c1-4-5-12-26-13-6-15-36(30,31)27-24(29)23-21(34-3)16-20(35-23)22-19(25)11-14-28(22)37(32,33)18-9-7-17(2)8-10-18/h7-11,14,16,26H,4-6,12-13,15H2,1-3H3,(H,27,29).

What are the key properties of N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide?

N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(butylamino)propylsulfonyl]-5-[3-chloro-1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-methoxyfuran-2-carboxamide is sourced from PubChem (CID 123148502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).