2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide

C19H22BrNO5S — CID 44825376

IUPAC2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide
SMILESCCC(=O)CN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO5S/c1-4-15(22)13-21(27(23,24)19-8-6-5-7-17(19)20)12-14-11-16(25-2)9-10-18(14)26-3/h5-11H,4,12-13H2,1-3H3
InChIKeyLXRPPPGSPLHFQO-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.64
Rot. Bonds9

About 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide

2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide (PubChem CID 44825376) has the molecular formula C19H22BrNO5S and a molecular weight of 456.36 g/mol. Its IUPAC name is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide
PubChem CID44825376
Molecular FormulaC19H22BrNO5S
Molecular Weight456.36 g/mol
Exact Mass455.04
IUPAC Name2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide
SMILESCCC(=O)CN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO5S/c1-4-15(22)13-21(27(23,24)19-8-6-5-7-17(19)20)12-14-11-16(25-2)9-10-18(14)26-3/h5-11H,4,12-13H2,1-3H3
InChIKeyLXRPPPGSPLHFQO-UHFFFAOYSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(3,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 44602044
Methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
CID 44602047
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 45479956
2-bromo-N-but-3-enyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 16060221
2-bromo-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 31060193
Methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate
CID 46902132
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 46902134
3-(4-Bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine
CID 3355422
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3848456
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46902135
N,N-bis[(2-bromo-5-methoxyphenyl)methyl]benzenesulfonamide
CID 134832034
N-[(2,5-dimethoxyphenyl)methyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 3446302

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide (CID 44825376) is 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide is CCC(=O)CN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide?
The InChIKey is LXRPPPGSPLHFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO5S/c1-4-15(22)13-21(27(23,24)19-8-6-5-7-17(19)20)12-14-11-16(25-2)9-10-18(14)26-3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide?
2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide has a molecular weight of 456.36 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,5-dimethoxyphenyl)methyl]-N-(2-oxobutyl)benzenesulfonamide is sourced from PubChem (CID 44825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).