3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide

C20H19BrN2O5S2 — CID 39361432

IUPAC3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Br
InChIInChI=1S/C20H19BrN2O5S2/c1-14-3-5-15(6-4-14)22-29(24,25)17-9-7-16(8-10-17)23-30(26,27)18-11-12-20(28-2)19(21)13-18/h3-13,22-23H,1-2H3
InChIKeyJVAMCOGHHNQQDE-UHFFFAOYSA-N
MW511.42 g/mol
LogP4.37
Rot. Bonds7

About 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide

3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 39361432) has the molecular formula C20H19BrN2O5S2 and a molecular weight of 511.42 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID39361432
Molecular FormulaC20H19BrN2O5S2
Molecular Weight511.42 g/mol
Exact Mass509.99
IUPAC Name3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Br
InChIInChI=1S/C20H19BrN2O5S2/c1-14-3-5-15(6-4-14)22-29(24,25)17-9-7-16(8-10-17)23-30(26,27)18-11-12-20(28-2)19(21)13-18/h3-13,22-23H,1-2H3
InChIKeyJVAMCOGHHNQQDE-UHFFFAOYSA-N
XLogP4.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-methoxybenzenesulfonamide
CID 4832626
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
CID 2697059
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)-4-methoxybenzenesulfonamide
CID 4816110
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-methylbenzenesulfonamide
CID 169373450
N-(3,5-dimethylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 4828069
3-bromo-4-methoxy-N-(2-methyl-1H-indol-5-yl)benzenesulfonamide
CID 38943715
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
CID 4816105
N-(4-chloro-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369934
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 39361432) is 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is JVAMCOGHHNQQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S2/c1-14-3-5-15(6-4-14)22-29(24,25)17-9-7-16(8-10-17)23-30(26,27)18-11-12-20(28-2)19(21)13-18/h3-13,22-23H,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 511.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 39361432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).