2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide

C20H26BrNO4S — CID 44602051

IUPAC2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H26BrNO4S/c1-15(2)11-12-22(27(23,24)20-8-6-5-7-18(20)21)14-16-9-10-17(25-3)13-19(16)26-4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyUMCGMMOQRPEMTC-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.70
Rot. Bonds9

About 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide

2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 44602051) has the molecular formula C20H26BrNO4S and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID44602051
Molecular FormulaC20H26BrNO4S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)c(OC)c1
InChIInChI=1S/C20H26BrNO4S/c1-15(2)11-12-22(27(23,24)20-8-6-5-7-18(20)21)14-16-9-10-17(25-3)13-19(16)26-4/h5-10,13,15H,11-12,14H2,1-4H3
InChIKeyUMCGMMOQRPEMTC-UHFFFAOYSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 652055
CID 652055
CID 44602044
CID 44602044
CID 44602053
CID 44602053
CID 16746539
CID 16746539
CID 46902133
CID 46902133
CID 9189499
CID 9189499
CID 44602055
CID 44602055
CID 53245341
CID 53245341
CID 16060221
CID 16060221
CID 46902126
CID 46902126
CID 46902212
CID 46902212
CID 86013034
CID 86013034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (CID 44602051) is 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)c(OC)c1.
What is the InChIKey of 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is UMCGMMOQRPEMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO4S/c1-15(2)11-12-22(27(23,24)20-8-6-5-7-18(20)21)14-16-9-10-17(25-3)13-19(16)26-4/h5-10,13,15H,11-12,14H2,1-4H3.
What are the key properties of 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 456.40 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 44602051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).