benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate

C34H42ClN3O4S — CID 22893989

About benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate

benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate (PubChem CID 22893989) has the molecular formula C34H42ClN3O4S and a molecular weight of 624.25 g/mol. Its IUPAC name is benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
• PubChem CID: 22893989
• Molecular Formula: C34H42ClN3O4S
• Molecular Weight: 624.25 g/mol
• Exact Mass: 623.26
• IUPAC Name: benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
• SMILES: CN(C[C@@H](CCN1CCC(N(CC2CC2)C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H42ClN3O4S/c1-36(43(40,41)33-13-6-3-7-14-33)25-30(29-11-8-12-31(35)23-29)17-20-37-21-18-32(19-22-37)38(24-27-15-16-27)34(39)42-26-28-9-4-2-5-10-28/h2-14,23,27,30,32H,15-22,24-26H2,1H3/t30-/m1/s1
• InChIKey: GUSJRFFLQRFYLO-SSEXGKCCSA-N
• XLogP: 6.65
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.25
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The IUPAC name of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate (CID 22893989) is benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The canonical SMILES for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate is CN(C[C@@H](CCN1CCC(N(CC2CC2)C(=O)OCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

The InChIKey is GUSJRFFLQRFYLO-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42ClN3O4S/c1-36(43(40,41)33-13-6-3-7-14-33)25-30(29-11-8-12-31(35)23-29)17-20-37-21-18-32(19-22-37)38(24-27-15-16-27)34(39)42-26-28-9-4-2-5-10-28/h2-14,23,27,30,32H,15-22,24-26H2,1H3/t30-/m1/s1.

What are the key properties of benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate?

benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate has a molecular weight of 624.25 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 22893989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).