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

C23H27F3N4O4S — CID 126505796

IUPACN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCC(F)C2)cc1
InChIInChI=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)
InChIKeyZLWIXRJSAMDTTD-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.48
Rot. Bonds10

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

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide (PubChem CID 126505796) 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-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
PubChem CID126505796
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC NameN-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide
SMILESO=C(NNC(=O)C(F)F)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCC(F)C2)cc1
InChIInChI=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)
InChIKeyZLWIXRJSAMDTTD-UHFFFAOYSA-N
XLogP2.48
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?
The IUPAC name of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide (CID 126505796) is N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide is O=C(NNC(=O)C(F)F)c1ccc(CN(c2ccccc2)S(=O)(=O)CCCN2CCC(F)C2)cc1.
What is the InChIKey of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?
The InChIKey is ZLWIXRJSAMDTTD-UHFFFAOYSA-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).
What are the key properties of N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide?
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]phenyl]methyl]-3-(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-(3-fluoropyrrolidin-1-yl)-N-phenylpropane-1-sulfonamide is sourced from PubChem (CID 126505796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).