N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide

C23H27F3N4O4S — CID 126505795

About N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide (PubChem CID 126505795) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide
• PubChem CID: 126505795
• Molecular Formula: C23H27F3N4O4S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.17
• IUPAC Name: N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide
• SMILES: O=C(NNC(=O)C(F)F)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CC[C@@H](F)C2)cc1
• InChI: InChI=1S/C23H27F3N4O4S/c24-19-11-13-29(16-19)12-4-14-35(33,34)30(20-5-2-1-3-6-20)15-17-7-9-18(10-8-17)22(31)27-28-23(32)21(25)26/h1-3,5-10,19,21H,4,11-16H2,(H,27,31)(H,28,32)/t19-/m1/s1
• InChIKey: ZLWIXRJSAMDTTD-LJQANCHMSA-N
• XLogP: 2.48
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide?

The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide (CID 126505795) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide.

What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide?

The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide is O=C(NNC(=O)C(F)F)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CC[C@@H](F)C2)cc1.

What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide?

The InChIKey is ZLWIXRJSAMDTTD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c24-19-11-13-29(16-19)12-4-14-35(33,34)30(20-5-2-1-3-6-20)15-17-7-9-18(10-8-17)22(31)27-28-23(32)21(25)26/h1-3,5-10,19,21H,4,11-16H2,(H,27,31)(H,28,32)/t19-/m1/s1.

What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide?

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide has a molecular weight of 512.55 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-[(3R)-3-fluoropyrrolidin-1-yl]-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 126505795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).