N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide

C14H19ClFNO2S — CID 99853452

IUPACN-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
SMILESCC(C)[C@H](NC(=O)CC[S@@](C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2S/c1-9(2)14(17-13(18)6-7-20(3)19)11-5-4-10(15)8-12(11)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,18)/t14-,20+/m0/s1
InChIKeyODWVQSPKUVEVBB-VBKZILBWSA-N
MW319.83 g/mol
LogP3.06
Rot. Bonds6

About N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide

N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide (PubChem CID 99853452) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
PubChem CID99853452
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC NameN-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
SMILESCC(C)[C@H](NC(=O)CC[S@@](C)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO2S/c1-9(2)14(17-13(18)6-7-20(3)19)11-5-4-10(15)8-12(11)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,18)/t14-,20+/m0/s1
InChIKeyODWVQSPKUVEVBB-VBKZILBWSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
methyl N-[2-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 75476390
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561
3-amino-N-[1-(2,4-difluorophenyl)-2-methylpropyl]propanamide;hydrochloride
CID 119342170
4-amino-N-[1-(2,4-difluorophenyl)-2-methylpropyl]pentanamide;hydrochloride
CID 120563884
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-2-oxo-1H-pyridine-4-carboxamide
CID 75519384
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568534
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
1-[(1R)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 124568535
3-fluoro-4-[1-(2-methylsulfinylethylamino)ethyl]phenol
CID 107715438

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide?
The IUPAC name of N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide (CID 99853452) is N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide is CC(C)[C@H](NC(=O)CC[S@@](C)=O)c1ccc(Cl)cc1F.
What is the InChIKey of N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide?
The InChIKey is ODWVQSPKUVEVBB-VBKZILBWSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-9(2)14(17-13(18)6-7-20(3)19)11-5-4-10(15)8-12(11)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,17,18)/t14-,20+/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide?
N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide has a molecular weight of 319.83 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide is sourced from PubChem (CID 99853452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).