3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide

C16H16ClNO3S — CID 95972136

IUPAC3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
SMILESC[S@](=O)C[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-22(21)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-15(19)13(17)9-12/h2-9,14,19H,10H2,1H3,(H,18,20)/t14-,22+/m1/s1
InChIKeyKBTQZAVOIXIWDS-PEBXRYMYSA-N
MW337.83 g/mol
LogP2.90
Rot. Bonds5

About 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide

3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide (PubChem CID 95972136) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
PubChem CID95972136
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
SMILESC[S@](=O)C[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-22(21)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-15(19)13(17)9-12/h2-9,14,19H,10H2,1H3,(H,18,20)/t14-,22+/m1/s1
InChIKeyKBTQZAVOIXIWDS-PEBXRYMYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(2-chloro-1-phenylethyl)-4-hydroxybenzamide
CID 114300062
N-(2-bromo-1-phenylethyl)-3,4-dihydroxybenzamide
CID 107729033
(2S)-2-[(3-chloro-4-hydroxybenzoyl)amino]-2-phenylacetic acid
CID 29046743
3,4-dihydroxy-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103958252
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
2,4-difluoro-6-hydroxy-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]benzamide
CID 96570110
2,4-difluoro-6-hydroxy-N-(2-methylsulfinyl-1-phenylethyl)benzamide
CID 71980616
3-chloro-4-fluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103944456
(2R)-2-[(3-chloro-4-hydroxybenzoyl)amino]pentanoic acid
CID 107563234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide (CID 95972136) is 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide is C[S@](=O)C[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide?
The InChIKey is KBTQZAVOIXIWDS-PEBXRYMYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-22(21)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-15(19)13(17)9-12/h2-9,14,19H,10H2,1H3,(H,18,20)/t14-,22+/m1/s1.
What are the key properties of 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide?
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide has a molecular weight of 337.83 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide is sourced from PubChem (CID 95972136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).