3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid

C34H45N3O4S — CID 57371988

About 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid

3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid (PubChem CID 57371988) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid.

Molecular Properties

• Compound Name: 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
• PubChem CID: 57371988
• Molecular Formula: C34H45N3O4S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.31
• IUPAC Name: 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid
• SMILES: CN(C[C@@](C)(CCN1CCC(CCCN(Cc2ccccc2)C(=O)O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H45N3O4S/c1-34(31-16-8-4-9-17-31,28-35(2)42(40,41)32-18-10-5-11-19-32)22-26-36-24-20-29(21-25-36)15-12-23-37(33(38)39)27-30-13-6-3-7-14-30/h3-11,13-14,16-19,29H,12,15,20-28H2,1-2H3,(H,38,39)/t34-/m1/s1
• InChIKey: PAVPCNPYVZQBLO-UUWRZZSWSA-N
• XLogP: 6.33
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid?

The IUPAC name of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid (CID 57371988) is 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid.

What is the SMILES notation for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid?

The canonical SMILES for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid is CN(C[C@@](C)(CCN1CCC(CCCN(Cc2ccccc2)C(=O)O)CC1)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid?

The InChIKey is PAVPCNPYVZQBLO-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-34(31-16-8-4-9-17-31,28-35(2)42(40,41)32-18-10-5-11-19-32)22-26-36-24-20-29(21-25-36)15-12-23-37(33(38)39)27-30-13-6-3-7-14-30/h3-11,13-14,16-19,29H,12,15,20-28H2,1-2H3,(H,38,39)/t34-/m1/s1.

What are the key properties of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid?

3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid has a molecular weight of 591.82 g/mol, XLogP of 6.33, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]propyl-benzylcarbamic acid is sourced from PubChem (CID 57371988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).