3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid

C34H43ClN4O5S — CID 57361852

About 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid

3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid (PubChem CID 57361852) has the molecular formula C34H43ClN4O5S and a molecular weight of 655.26 g/mol. Its IUPAC name is 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid
• PubChem CID: 57361852
• Molecular Formula: C34H43ClN4O5S
• Molecular Weight: 655.26 g/mol
• Exact Mass: 654.26
• IUPAC Name: 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid
• SMILES: CN(C[C@@H](CCN1CCC(CCCN(Cc2cccc(C(N)=O)c2)C(=O)O)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H43ClN4O5S/c1-37(45(43,44)32-13-3-2-4-14-32)25-30(28-10-6-12-31(35)23-28)17-21-38-19-15-26(16-20-38)9-7-18-39(34(41)42)24-27-8-5-11-29(22-27)33(36)40/h2-6,8,10-14,22-23,26,30H,7,9,15-21,24-25H2,1H3,(H2,36,40)(H,41,42)/t30-/m1/s1
• InChIKey: QGMUBCWFIXHUJB-SSEXGKCCSA-N
• XLogP: 5.91
• TPSA: 124.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.26
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid?

The IUPAC name of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid (CID 57361852) is 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid.

What is the SMILES notation for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid?

The canonical SMILES for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid is CN(C[C@@H](CCN1CCC(CCCN(Cc2cccc(C(N)=O)c2)C(=O)O)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid?

The InChIKey is QGMUBCWFIXHUJB-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H43ClN4O5S/c1-37(45(43,44)32-13-3-2-4-14-32)25-30(28-10-6-12-31(35)23-28)17-21-38-19-15-26(16-20-38)9-7-18-39(34(41)42)24-27-8-5-11-29(22-27)33(36)40/h2-6,8,10-14,22-23,26,30H,7,9,15-21,24-25H2,1H3,(H2,36,40)(H,41,42)/t30-/m1/s1.

What are the key properties of 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid?

3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid has a molecular weight of 655.26 g/mol, XLogP of 5.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid is sourced from PubChem (CID 57361852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).