1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

C14H23NO3S2 — CID 115988136

IUPAC1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C14H23NO3S2/c1-4-14(10-19-3)15(2)20(17,18)11-13-7-5-6-12(8-13)9-16/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyKZWMUMRFAVLHQZ-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.08
Rot. Bonds8

About 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide

1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (PubChem CID 115988136) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
PubChem CID115988136
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC Name1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C14H23NO3S2/c1-4-14(10-19-3)15(2)20(17,18)11-13-7-5-6-12(8-13)9-16/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyKZWMUMRFAVLHQZ-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
CID 112667028
5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988140
1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 112656646
1-(3,4-dichlorophenyl)-N-methyl-N-pentan-3-ylmethanesulfonamide
CID 56582136
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112666962
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 112666972
2-hydroxy-5-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 115985512
1-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)propane-2-sulfonamide
CID 112666974
3-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)propane-1-sulfonamide
CID 112663369
N-(1-aminopropan-2-yl)-N-methyl-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119982474
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide (CID 115988136) is 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is CCC(CSC)N(C)S(=O)(=O)Cc1cccc(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
The InChIKey is KZWMUMRFAVLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-4-14(10-19-3)15(2)20(17,18)11-13-7-5-6-12(8-13)9-16/h5-8,14,16H,4,9-11H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide?
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide has a molecular weight of 317.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 115988136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).