3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H20BrNO3S2 — CID 115897747

IUPAC3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO3S2/c1-5-10(9-19-4)15(2)20(16,17)11-6-7-13(18-3)12(14)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyFXDOUJBXCSCEMB-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.22
Rot. Bonds7

About 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115897747) has the molecular formula C13H20BrNO3S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115897747
Molecular FormulaC13H20BrNO3S2
Molecular Weight382.35 g/mol
Exact Mass381.01
IUPAC Name3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C13H20BrNO3S2/c1-5-10(9-19-4)15(2)20(16,17)11-6-7-13(18-3)12(14)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyFXDOUJBXCSCEMB-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
5-(hydroxymethyl)-2-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988140
N-(2-amino-1-cyclopropylethyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 116652162
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
3-(aminomethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988543
4-(1-aminoethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115986116
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63961409
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551413
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115897747) is 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is FXDOUJBXCSCEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S2/c1-5-10(9-19-4)15(2)20(16,17)11-6-7-13(18-3)12(14)8-11/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 382.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115897747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).