2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide

C16H24BrNO4S — CID 55387058

IUPAC2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCCC(C)C2C)cc1OC
InChIInChI=1S/C16H24BrNO4S/c1-10-6-5-7-13(11(10)2)18-23(19,20)16-9-15(22-4)14(21-3)8-12(16)17/h8-11,13,18H,5-7H2,1-4H3
InChIKeyOTFLNHVELDLAER-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.57
Rot. Bonds5

About 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide

2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 55387058) has the molecular formula C16H24BrNO4S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID55387058
Molecular FormulaC16H24BrNO4S
Molecular Weight406.34 g/mol
Exact Mass405.06
IUPAC Name2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NC2CCCC(C)C2C)cc1OC
InChIInChI=1S/C16H24BrNO4S/c1-10-6-5-7-13(11(10)2)18-23(19,20)16-9-15(22-4)14(21-3)8-12(16)17/h8-11,13,18H,5-7H2,1-4H3
InChIKeyOTFLNHVELDLAER-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-2-(aminomethyl)cyclopentyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 124686386
trans-(1R,2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 96514771
2-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11928444
2-bromo-4,5-dimethoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982732
2-amino-5-bromo-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 106491289
N-(3-aminocyclobutyl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43597871
2-methoxy-4,5-dimethyl-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2984852
5-amino-4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methoxybenzenesulfonamide
CID 107213517
4-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzenesulfonamide
CID 11895768
2,5-dibromo-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 81435568
2,5-dimethoxy-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 768909
5-amino-2-chloro-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 61113212

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide (CID 55387058) is 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NC2CCCC(C)C2C)cc1OC.
What is the InChIKey of 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is OTFLNHVELDLAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4S/c1-10-6-5-7-13(11(10)2)18-23(19,20)16-9-15(22-4)14(21-3)8-12(16)17/h8-11,13,18H,5-7H2,1-4H3.
What are the key properties of 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 406.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dimethylcyclohexyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 55387058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).