(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide

C22H21FN2O3S2 — CID 100783284

IUPAC(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-30(27,28)25-20(16-11-13-17(23)14-12-16)15-22(26)24-19-9-5-6-10-21(19)29-18-7-3-2-4-8-18/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyPSRQCRUHNVMLOJ-FQEVSTJZSA-N
MW444.55 g/mol
LogP4.60
Rot. Bonds8

About (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide

(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide (PubChem CID 100783284) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide
PubChem CID100783284
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-30(27,28)25-20(16-11-13-17(23)14-12-16)15-22(26)24-19-9-5-6-10-21(19)29-18-7-3-2-4-8-18/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyPSRQCRUHNVMLOJ-FQEVSTJZSA-N
XLogP4.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide
CID 133255202
(3R)-N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783017
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-phenoxyphenyl)propanamide
CID 133255173
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011
(3S)-N-(2-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783701
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylphenyl)propanamide
CID 133255260
(3R)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783006
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)propanamide
CID 133255204
N-(3-bromophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255156
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-phenylsulfanylphenyl)acetamide
CID 45372488
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide (CID 100783284) is (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide is CS(=O)(=O)N[C@@H](CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide?
The InChIKey is PSRQCRUHNVMLOJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-30(27,28)25-20(16-11-13-17(23)14-12-16)15-22(26)24-19-9-5-6-10-21(19)29-18-7-3-2-4-8-18/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide?
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide has a molecular weight of 444.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2-phenylsulfanylphenyl)propanamide is sourced from PubChem (CID 100783284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).