N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate

C39H46N3O4S- — CID 57371941

About N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate

N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate (PubChem CID 57371941) has the molecular formula C39H46N3O4S- and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate
• PubChem CID: 57371941
• Molecular Formula: C39H46N3O4S-
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.32
• IUPAC Name: N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate
• SMILES: CN(CC(CCN1CCC(CCCN(Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H47N3O4S/c1-40(47(45,46)38-17-9-4-10-18-38)31-37(35-15-7-3-8-16-35)25-29-41-27-23-32(24-28-41)12-11-26-42(39(43)44)30-33-19-21-36(22-20-33)34-13-5-2-6-14-34/h2-10,13-22,32,37H,11-12,23-31H2,1H3,(H,43,44)/p-1
• InChIKey: MQLBXXMODYDTDR-UHFFFAOYSA-M
• XLogP: 6.49
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The IUPAC name of N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate (CID 57371941) is N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate.

What is the SMILES notation for N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The canonical SMILES for N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate is CN(CC(CCN1CCC(CCCN(Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CC1)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

The InChIKey is MQLBXXMODYDTDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H47N3O4S/c1-40(47(45,46)38-17-9-4-10-18-38)31-37(35-15-7-3-8-16-35)25-29-41-27-23-32(24-28-41)12-11-26-42(39(43)44)30-33-19-21-36(22-20-33)34-13-5-2-6-14-34/h2-10,13-22,32,37H,11-12,23-31H2,1H3,(H,43,44)/p-1.

What are the key properties of N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate?

N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate has a molecular weight of 652.88 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]propyl]-N-[(4-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 57371941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).