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

C13H21NO3S2 — CID 112667028

IUPAC1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C13H21NO3S2/c1-11(9-18-3)14(2)19(16,17)10-13-6-4-5-12(7-13)8-15/h4-7,11,15H,8-10H2,1-3H3
InChIKeyDKYOYKCJRSFWKQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.69
Rot. Bonds7

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

1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide (PubChem CID 112667028) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
PubChem CID112667028
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)Cc1cccc(CO)c1
InChIInChI=1S/C13H21NO3S2/c1-11(9-18-3)14(2)19(16,17)10-13-6-4-5-12(7-13)8-15/h4-7,11,15H,8-10H2,1-3H3
InChIKeyDKYOYKCJRSFWKQ-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 115988136
N-(1-aminopropan-2-yl)-N-methyl-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119982474
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
CID 61116214
1-[3-(hydroxymethyl)phenyl]-N-pentan-3-ylmethanesulfonamide
CID 114132230
2-(3-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
CID 115985256
N-(1-aminopropan-2-yl)-N-methyl-1-phenylmethanesulfonamide;hydrochloride
CID 119982693
[3-[(propan-2-ylsulfamoylamino)methyl]phenyl]methanol
CID 115969766
3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 112659694
1-[3-(ethylaminomethyl)phenyl]-N-(2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106064765
3-(1-aminopropyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986124
1-[3-(aminomethyl)phenyl]-N-[1-(dimethylamino)propan-2-yl]-N-ethylmethanesulfonamide
CID 103188514
1-(3,4-dichlorophenyl)-N-methyl-N-(4-methylpentan-2-yl)methanesulfonamide
CID 56582138

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide (CID 112667028) is 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide is CSCC(C)N(C)S(=O)(=O)Cc1cccc(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide?
The InChIKey is DKYOYKCJRSFWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-11(9-18-3)14(2)19(16,17)10-13-6-4-5-12(7-13)8-15/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide?
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)methanesulfonamide has a molecular weight of 303.45 g/mol, XLogP of 1.69, 7 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-methylsulfanylpropan-2-yl)methanesulfonamide is sourced from PubChem (CID 112667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).