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

C16H18BrNO5S — CID 94639528

IUPAC4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C16H18BrNO5S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-18-24(19,20)13-7-5-12(17)6-8-13/h4-9,18H,10H2,1-3H3
InChIKeyNVQJUTHOIAVVQF-UHFFFAOYSA-N
MW416.29 g/mol
LogP2.95
Rot. Bonds7

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

4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 94639528) has the molecular formula C16H18BrNO5S and a molecular weight of 416.29 g/mol. Its IUPAC name is 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID94639528
Molecular FormulaC16H18BrNO5S
Molecular Weight416.29 g/mol
Exact Mass415.01
IUPAC Name4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)c(OC)c1OC
InChIInChI=1S/C16H18BrNO5S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-18-24(19,20)13-7-5-12(17)6-8-13/h4-9,18H,10H2,1-3H3
InChIKeyNVQJUTHOIAVVQF-UHFFFAOYSA-N
XLogP2.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-amino-2-methoxyphenyl)methyl]-4-bromobenzenesulfonamide
CID 61014555
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
2,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639542
2-methyl-N-[2-methylsulfanyl-5-[(2,3,4-trimethoxyphenyl)methylsulfamoyl]phenyl]propanamide
CID 100601444
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 171154855
2-oxo-3-propyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100737775
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
5-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-2-amine
CID 75372885
4-(bromomethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 65481384
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide (CID 94639528) is 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)c(OC)c1OC.
What is the InChIKey of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is NVQJUTHOIAVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5S/c1-21-14-9-4-11(15(22-2)16(14)23-3)10-18-24(19,20)13-7-5-12(17)6-8-13/h4-9,18H,10H2,1-3H3.
What are the key properties of 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide?
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 416.29 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 94639528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).