1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide

C12H18ClNO3S2 — CID 95984177

IUPAC1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
SMILESCSC[C@@](C)(O)CNS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO3S2/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOOCZNBIXNLPRHD-LBPRGKRZSA-N
MW323.87 g/mol
LogP1.87
Rot. Bonds7

About 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide

1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide (PubChem CID 95984177) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
PubChem CID95984177
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
SMILESCSC[C@@](C)(O)CNS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO3S2/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyOOCZNBIXNLPRHD-LBPRGKRZSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]methanesulfonamide
CID 90605152
1-(3-chlorophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]methanesulfonamide
CID 90498317
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
3-(3-chlorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropanamide
CID 111975796
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
2-amino-4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242744
1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106248521
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
1-(3-chlorophenyl)-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)methanesulfonamide
CID 90535524
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245535
1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide
CID 56724259

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide (CID 95984177) is 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide is CSC[C@@](C)(O)CNS(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
The InChIKey is OOCZNBIXNLPRHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide?
1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide has a molecular weight of 323.87 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide is sourced from PubChem (CID 95984177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).