N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide

C18H21NO3S — CID 111334878

IUPACN-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1cccc(C(=O)NCC(C)(O)c2ccccc2)c1
InChIInChI=1S/C18H21NO3S/c1-18(21,16-9-4-3-5-10-16)13-19-17(20)15-8-6-7-14(11-15)12-23(2)22/h3-11,21H,12-13H2,1-2H3,(H,19,20)
InChIKeyTYAPJZSVOJIPOH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.20
Rot. Bonds6

About N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide

N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide (PubChem CID 111334878) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide
PubChem CID111334878
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1cccc(C(=O)NCC(C)(O)c2ccccc2)c1
InChIInChI=1S/C18H21NO3S/c1-18(21,16-9-4-3-5-10-16)13-19-17(20)15-8-6-7-14(11-15)12-23(2)22/h3-11,21H,12-13H2,1-2H3,(H,19,20)
InChIKeyTYAPJZSVOJIPOH-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012
3-acetamido-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 110663941
N-(2-hydroxy-2-phenylpropyl)-3,5-dimethylbenzamide
CID 111334967
3,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 121111944
3,4-difluoro-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95367981
N-(2-hydroxyphenyl)-3-(methylsulfinylmethyl)benzamide
CID 46678639
N-(2-hydroxy-2-phenylpropyl)-4-methylbenzamide
CID 110663962
3-(methylsulfinylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 46678082
3-(methylsulfinylmethyl)-N-pyridin-2-ylbenzamide
CID 46511648
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
3-chloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291527
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(methoxymethyl)benzamide
CID 111452131

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide (CID 111334878) is N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide is CS(=O)Cc1cccc(C(=O)NCC(C)(O)c2ccccc2)c1.
What is the InChIKey of N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide?
The InChIKey is TYAPJZSVOJIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(21,16-9-4-3-5-10-16)13-19-17(20)15-8-6-7-14(11-15)12-23(2)22/h3-11,21H,12-13H2,1-2H3,(H,19,20).
What are the key properties of N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide?
N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide has a molecular weight of 331.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylpropyl)-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 111334878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).