5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C14H23NO4S2 — CID 115988140

IUPAC5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(CO)ccc1OC
InChIInChI=1S/C14H23NO4S2/c1-5-12(10-20-4)15(2)21(17,18)14-8-11(9-16)6-7-13(14)19-3/h6-8,12,16H,5,9-10H2,1-4H3
InChIKeyQIXCFOPGXAOHSF-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.95
Rot. Bonds8

About 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115988140) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115988140
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC Name5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(CO)ccc1OC
InChIInChI=1S/C14H23NO4S2/c1-5-12(10-20-4)15(2)21(17,18)14-8-11(9-16)6-7-13(14)19-3/h6-8,12,16H,5,9-10H2,1-4H3
InChIKeyQIXCFOPGXAOHSF-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
N-(2-ethoxyethyl)-5-(hydroxymethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 81073746
1-[3-(hydroxymethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 115988136
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112666962
N-benzyl-5-(hydroxymethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 113241762
4-(hydroxymethyl)-2-methoxy-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 102703965
5-(hydroxymethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 112666972
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551413

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115988140) is 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cc(CO)ccc1OC.
What is the InChIKey of 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is QIXCFOPGXAOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-5-12(10-20-4)15(2)21(17,18)14-8-11(9-16)6-7-13(14)19-3/h6-8,12,16H,5,9-10H2,1-4H3.
What are the key properties of 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 333.48 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).