2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide

C18H19FN2O2S — CID 100743961

IUPAC2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide
SMILESCCc1ccc(NC(=O)c2ccccc2S[C@@H](C)C(N)=O)cc1F
InChIInChI=1S/C18H19FN2O2S/c1-3-12-8-9-13(10-15(12)19)21-18(23)14-6-4-5-7-16(14)24-11(2)17(20)22/h4-11H,3H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1
InChIKeyCYFGFBQPYYELLS-NSHDSACASA-N
MW346.43 g/mol
LogP3.61
Rot. Bonds6

About 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide

2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide (PubChem CID 100743961) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide
PubChem CID100743961
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide
SMILESCCc1ccc(NC(=O)c2ccccc2S[C@@H](C)C(N)=O)cc1F
InChIInChI=1S/C18H19FN2O2S/c1-3-12-8-9-13(10-15(12)19)21-18(23)14-6-4-5-7-16(14)24-11(2)17(20)22/h4-11H,3H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1
InChIKeyCYFGFBQPYYELLS-NSHDSACASA-N
XLogP3.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(4-chloro-3-fluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 55881305
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 9173217
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
N-(3,4-dimethylphenyl)-2-propan-2-ylsulfanylbenzamide
CID 9179609
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
N-(4-chlorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 17224527
N-[4-(2-methylpropanoylamino)phenyl]-2-propan-2-ylsulfanylbenzamide
CID 78773494
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-[2-(1-methylcyclopropyl)ethyl]benzamide
CID 124854776
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
2-chloro-N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]benzamide
CID 71919701
(2S)-2-(2-acetylphenyl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 100753368

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide?
The IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide (CID 100743961) is 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide.
What is the SMILES notation for 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide?
The canonical SMILES for 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide is CCc1ccc(NC(=O)c2ccccc2S[C@@H](C)C(N)=O)cc1F.
What is the InChIKey of 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide?
The InChIKey is CYFGFBQPYYELLS-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-3-12-8-9-13(10-15(12)19)21-18(23)14-6-4-5-7-16(14)24-11(2)17(20)22/h4-11H,3H2,1-2H3,(H2,20,22)(H,21,23)/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide?
2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-N-(4-ethyl-3-fluorophenyl)benzamide is sourced from PubChem (CID 100743961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).