N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C30H35Cl2N3O4S — CID 58651294

About N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 58651294) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 58651294
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)c3ccccc3)CC2)c1
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-20(2)30(37)33-25-10-6-9-23(17-25)21-11-14-35(15-12-21)16-13-27(22-7-4-3-5-8-22)34-40(38,39)28-19-24(31)18-26(32)29(28)36/h3-10,17-21,27,34,36H,11-16H2,1-2H3,(H,33,37)/t27-/m0/s1
• InChIKey: KVFYBGBUSLSYIJ-MHZLTWQESA-N
• XLogP: 6.58
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 58651294) is N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)c3ccccc3)CC2)c1.

What is the InChIKey of N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is KVFYBGBUSLSYIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-20(2)30(37)33-25-10-6-9-23(17-25)21-11-14-35(15-12-21)16-13-27(22-7-4-3-5-8-22)34-40(38,39)28-19-24(31)18-26(32)29(28)36/h3-10,17-21,27,34,36H,11-16H2,1-2H3,(H,33,37)/t27-/m0/s1.

What are the key properties of N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 604.60 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 58651294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).