(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide

C15H22ClNO3S — CID 125138837

IUPAC(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide
SMILESCC[C@@H](NC(=O)[C@H](C)Sc1ccccc1Cl)C(OC)OC
InChIInChI=1S/C15H22ClNO3S/c1-5-12(15(19-3)20-4)17-14(18)10(2)21-13-9-7-6-8-11(13)16/h6-10,12,15H,5H2,1-4H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyLLRVVDFTNGTGRF-CMPLNLGQSA-N
MW331.87 g/mol
LogP3.33
Rot. Bonds8

About (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide

(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide (PubChem CID 125138837) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide
PubChem CID125138837
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide
SMILESCC[C@@H](NC(=O)[C@H](C)Sc1ccccc1Cl)C(OC)OC
InChIInChI=1S/C15H22ClNO3S/c1-5-12(15(19-3)20-4)17-14(18)10(2)21-13-9-7-6-8-11(13)16/h6-10,12,15H,5H2,1-4H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyLLRVVDFTNGTGRF-CMPLNLGQSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
(2S)-2-(2-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 9432906
2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 119213148
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451
2-(2-chlorophenyl)sulfanyl-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 55908762
(2S)-2-(2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 2498847
2-(2-chlorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331233
4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 119203693
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
N-(4-aminocyclohexyl)-2-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119478329
(2R)-2-(2-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7761137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide?
The IUPAC name of (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide (CID 125138837) is (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide is CC[C@@H](NC(=O)[C@H](C)Sc1ccccc1Cl)C(OC)OC.
What is the InChIKey of (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide?
The InChIKey is LLRVVDFTNGTGRF-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-5-12(15(19-3)20-4)17-14(18)10(2)21-13-9-7-6-8-11(13)16/h6-10,12,15H,5H2,1-4H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide?
(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide has a molecular weight of 331.87 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide is sourced from PubChem (CID 125138837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).