2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

C19H22ClNO2S — CID 21356238

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
SMILESCSc1ccc(CC(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO2S/c1-13(19(23)15-7-5-4-6-8-15)21(2)18(22)12-14-9-10-17(24-3)16(20)11-14/h4-11,13,19,23H,12H2,1-3H3/t13-,19+/m1/s1
InChIKeyKCAVQEPGJBXHRN-YJYMSZOUSA-N
MW363.91 g/mol
LogP4.18
Rot. Bonds6

About 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide (PubChem CID 21356238) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
PubChem CID21356238
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
SMILESCSc1ccc(CC(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C19H22ClNO2S/c1-13(19(23)15-7-5-4-6-8-15)21(2)18(22)12-14-9-10-17(24-3)16(20)11-14/h4-11,13,19,23H,12H2,1-3H3/t13-,19+/m1/s1
InChIKeyKCAVQEPGJBXHRN-YJYMSZOUSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide (CID 21356238) is 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide is CSc1ccc(CC(=O)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The InChIKey is KCAVQEPGJBXHRN-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-13(19(23)15-7-5-4-6-8-15)21(2)18(22)12-14-9-10-17(24-3)16(20)11-14/h4-11,13,19,23H,12H2,1-3H3/t13-,19+/m1/s1.
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide has a molecular weight of 363.91 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide is sourced from PubChem (CID 21356238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).