3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C12H18BrNO4S — CID 61059985

IUPAC3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H18BrNO4S/c1-9(8-17-3)14(2)19(15,16)10-5-6-12(18-4)11(13)7-10/h5-7,9H,8H2,1-4H3
InChIKeyCTJAMJPHPOFZKH-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.11
Rot. Bonds6

About 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 61059985) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID61059985
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H18BrNO4S/c1-9(8-17-3)14(2)19(15,16)10-5-6-12(18-4)11(13)7-10/h5-7,9H,8H2,1-4H3
InChIKeyCTJAMJPHPOFZKH-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoic acid
CID 60951886
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
N-(2-amino-1-cyclopropylethyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 116652162
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61114511
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
4-(1-aminoethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61452492
4-amino-2-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 55135939
N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxy-N-methylpropan-2-amine
CID 60964408
3-(1-hydroxyethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455972
2-methoxy-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572047
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 61059985) is 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is CTJAMJPHPOFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-9(8-17-3)14(2)19(15,16)10-5-6-12(18-4)11(13)7-10/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 2.11, 6 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-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 61059985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).