(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide

C23H22FN3O4S — CID 40862928

IUPAC(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O4S/c1-16(28)25-22(17-5-3-2-4-6-17)15-23(29)26-19-9-11-20(12-10-19)27-32(30,31)21-13-7-18(24)8-14-21/h2-14,22,27H,15H2,1H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyCJJJNSRFZFIDIA-QFIPXVFZSA-N
MW455.51 g/mol
LogP3.83
Rot. Bonds8

About (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide

(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide (PubChem CID 40862928) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide
PubChem CID40862928
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O4S/c1-16(28)25-22(17-5-3-2-4-6-17)15-23(29)26-19-9-11-20(12-10-19)27-32(30,31)21-13-7-18(24)8-14-21/h2-14,22,27H,15H2,1H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyCJJJNSRFZFIDIA-QFIPXVFZSA-N
XLogP3.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777
(3R)-3-acetamido-3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 26539334
3-acetamido-3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]propanamide
CID 55377378
(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
3-(carbamoylamino)-N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-3-phenylpropanamide
CID 24637286
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132999
4-[4-[(4-fluorophenyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1010683
(3S)-3-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502651
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide (CID 40862928) is (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide is CC(=O)N[C@@H](CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide?
The InChIKey is CJJJNSRFZFIDIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-16(28)25-22(17-5-3-2-4-6-17)15-23(29)26-19-9-11-20(12-10-19)27-32(30,31)21-13-7-18(24)8-14-21/h2-14,22,27H,15H2,1H3,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide?
(3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide has a molecular weight of 455.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 40862928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).