N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide

C18H21NO3S — CID 11278979

IUPACN-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
SMILESCSc1ccc([C@H](O)[C@H](CO)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C18H21NO3S/c1-12-5-3-4-6-15(12)18(22)19-16(11-20)17(21)13-7-9-14(23-2)10-8-13/h3-10,16-17,20-21H,11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyXWMKKEPGXKCJTK-IRXDYDNUSA-N
MW331.44 g/mol
LogP2.54
Rot. Bonds6

About N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide

N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide (PubChem CID 11278979) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
PubChem CID11278979
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
SMILESCSc1ccc([C@H](O)[C@H](CO)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C18H21NO3S/c1-12-5-3-4-6-15(12)18(22)19-16(11-20)17(21)13-7-9-14(23-2)10-8-13/h3-10,16-17,20-21H,11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyXWMKKEPGXKCJTK-IRXDYDNUSA-N
XLogP2.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 34483278
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylsulfanylbenzamide
CID 79252526
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
N-(hydroxymethyl)-2-methylbenzamide
CID 5234338
2-fluoro-N-[(2S,3S)-3-[(2-fluorobenzoyl)amino]-1,4-dihydroxybutan-2-yl]benzamide
CID 10570753
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 30386627
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
ethane;2-methyl-N-propan-2-ylbenzamide
CID 164554205
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2,5-dimethylbenzamide
CID 97416787

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide (CID 11278979) is N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide is CSc1ccc([C@H](O)[C@H](CO)NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide?
The InChIKey is XWMKKEPGXKCJTK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-5-3-4-6-15(12)18(22)19-16(11-20)17(21)13-7-9-14(23-2)10-8-13/h3-10,16-17,20-21H,11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide?
N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 11278979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).