N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide

C31H33ClN4O5S — CID 69140499

About N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide

N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide (PubChem CID 69140499) has the molecular formula C31H33ClN4O5S and a molecular weight of 609.15 g/mol. Its IUPAC name is N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
• PubChem CID: 69140499
• Molecular Formula: C31H33ClN4O5S
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.19
• IUPAC Name: N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C31H33ClN4O5S/c1-42(40,41)36(19-18-35-29(37)25-7-2-3-8-26(25)30(35)38)28-9-5-4-6-24(28)22-14-16-34(17-15-22)31(39)27(33)20-21-10-12-23(32)13-11-21/h2-13,22,27H,14-20,33H2,1H3/t27-/m1/s1
• InChIKey: SMAHGGXYECIFSG-HHHXNRCGSA-N
• XLogP: 3.68
• TPSA: 121.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?

The IUPAC name of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide (CID 69140499) is N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide is CS(=O)(=O)N(CCN1C(=O)c2ccccc2C1=O)c1ccccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?

The InChIKey is SMAHGGXYECIFSG-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33ClN4O5S/c1-42(40,41)36(19-18-35-29(37)25-7-2-3-8-26(25)30(35)38)28-9-5-4-6-24(28)22-14-16-34(17-15-22)31(39)27(33)20-21-10-12-23(32)13-11-21/h2-13,22,27H,14-20,33H2,1H3/t27-/m1/s1.

What are the key properties of N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide?

N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide has a molecular weight of 609.15 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperidin-4-yl]phenyl]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 69140499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).