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

C19H24BrNO3S — CID 44602055

IUPAC2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H24BrNO3S/c1-15(2)12-13-21(14-16-8-10-17(24-3)11-9-16)25(22,23)19-7-5-4-6-18(19)20/h4-11,15H,12-14H2,1-3H3
InChIKeyKVSWHTYDMXMMQO-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.69
Rot. Bonds8

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

2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 44602055) has the molecular formula C19H24BrNO3S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID44602055
Molecular FormulaC19H24BrNO3S
Molecular Weight426.38 g/mol
Exact Mass425.07
IUPAC Name2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCOc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H24BrNO3S/c1-15(2)12-13-21(14-16-8-10-17(24-3)11-9-16)25(22,23)19-7-5-4-6-18(19)20/h4-11,15H,12-14H2,1-3H3
InChIKeyKVSWHTYDMXMMQO-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 1092303
1-(4-Bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3237723
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
2-bromo-N-(2-hydroxy-3-phenylmethoxypropyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 44602012
2-bromo-N-[(3,5-dimethoxyphenyl)methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 44602044
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 44602051
2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 44602053
2,5-dibromo-N-[(3-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide
CID 45479956
N-benzyl-N-[(4-ethoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71623177
N-Benzyl-N-ethyl-4-methoxy-benzenesulfonamide
CID 742463
N,N-bis(4-methoxybenzyl)methanesulfonamide
CID 71200548

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide (CID 44602055) is 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is KVSWHTYDMXMMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO3S/c1-15(2)12-13-21(14-16-8-10-17(24-3)11-9-16)25(22,23)19-7-5-4-6-18(19)20/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide?
2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 426.38 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 44602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).