2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C13H20ClNO3S2 — CID 115988176

IUPAC2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCSC)c(CCCl)c1
InChIInChI=1S/C13H20ClNO3S2/c1-15(8-9-19-3)20(16,17)13-5-4-12(18-2)10-11(13)6-7-14/h4-5,10H,6-9H2,1-3H3
InChIKeyNTWHSMAWFMYQCR-UHFFFAOYSA-N
MW337.89 g/mol
LogP2.46
Rot. Bonds8

About 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 115988176) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID115988176
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC Name2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCSC)c(CCCl)c1
InChIInChI=1S/C13H20ClNO3S2/c1-15(8-9-19-3)20(16,17)13-5-4-12(18-2)10-11(13)6-7-14/h4-5,10H,6-9H2,1-3H3
InChIKeyNTWHSMAWFMYQCR-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
2-[5-methoxy-2-[methyl(propyl)sulfamoyl]phenyl]acetic acid
CID 43659129
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988101
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487
4-amino-N,2-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656554
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988257
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667211

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 115988176) is 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCSC)c(CCCl)c1.
What is the InChIKey of 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is NTWHSMAWFMYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-15(8-9-19-3)20(16,17)13-5-4-12(18-2)10-11(13)6-7-14/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 337.89 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 115988176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).