3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide

C29H43N5O4S — CID 24849236

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide (PubChem CID 24849236) has the molecular formula C29H43N5O4S and a molecular weight of 557.76 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
• PubChem CID: 24849236
• Molecular Formula: C29H43N5O4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.30
• IUPAC Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(CCN4CCCC4)CC3)cc2)c(C)c1
• InChI: InChI=1S/C29H43N5O4S/c1-23-21-27(38-4)22-24(2)29(23)39(36,37)31(3)14-11-28(35)30-25-7-9-26(10-8-25)34-19-17-33(18-20-34)16-15-32-12-5-6-13-32/h7-10,21-22H,5-6,11-20H2,1-4H3,(H,30,35)
• InChIKey: XTGUVESIGHFGLC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide?

The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide (CID 24849236) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide.

What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide?

The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(CCN4CCCC4)CC3)cc2)c(C)c1.

What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide?

The InChIKey is XTGUVESIGHFGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4S/c1-23-21-27(38-4)22-24(2)29(23)39(36,37)31(3)14-11-28(35)30-25-7-9-26(10-8-25)34-19-17-33(18-20-34)16-15-32-12-5-6-13-32/h7-10,21-22H,5-6,11-20H2,1-4H3,(H,30,35).

What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide?

3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide has a molecular weight of 557.76 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 24849236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).