5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C12H18ClNO4S2 — CID 115988101

IUPAC5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C12H18ClNO4S2/c1-14(4-5-19-3)20(16,17)11-7-10(13)6-9(8-15)12(11)18-2/h6-7,15H,4-5,8H2,1-3H3
InChIKeyRQJBXDGTIHIUCY-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.82
Rot. Bonds7

About 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 115988101) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID115988101
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Name5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1c(CO)cc(Cl)cc1S(=O)(=O)N(C)CCSC
InChIInChI=1S/C12H18ClNO4S2/c1-14(4-5-19-3)20(16,17)11-7-10(13)6-9(8-15)12(11)18-2/h6-7,15H,4-5,8H2,1-3H3
InChIKeyRQJBXDGTIHIUCY-UHFFFAOYSA-N
XLogP1.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 81064050
5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988257
2,5-dichloro-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985502
2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988176
3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120968912
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 103465926
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102701324
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 115988101) is 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is COc1c(CO)cc(Cl)cc1S(=O)(=O)N(C)CCSC.
What is the InChIKey of 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is RQJBXDGTIHIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-14(4-5-19-3)20(16,17)11-7-10(13)6-9(8-15)12(11)18-2/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 339.87 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 115988101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).