5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline

C13H18BrNO3S — CID 81184946

IUPAC5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
SMILESCOC1CCCC(S(=O)(=O)c2ccc(Br)cc2N)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-10-3-2-4-11(8-10)19(16,17)13-6-5-9(14)7-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyITWPNBGAAOPPTR-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.76
Rot. Bonds3

About 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline

5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline (PubChem CID 81184946) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline.

Molecular Properties

Compound Name5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
PubChem CID81184946
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline
SMILESCOC1CCCC(S(=O)(=O)c2ccc(Br)cc2N)C1
InChIInChI=1S/C13H18BrNO3S/c1-18-10-3-2-4-11(8-10)19(16,17)13-6-5-9(14)7-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3
InChIKeyITWPNBGAAOPPTR-UHFFFAOYSA-N
XLogP2.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-cyclopentylsulfonylaniline
CID 81185345
5-bromo-2-(3,4-dimethylcyclohexyl)sulfonylaniline
CID 81184934
4-bromo-2-(3-methylsulfonylcyclohexyl)sulfonylaniline
CID 81201605
5-bromo-2-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 43372850
5-bromo-2-(4-ethylcyclohexyl)sulfonylaniline
CID 81184103
[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
CID 102011153
4-bromobenzene-1,2-diamine;methoxycyclohexane
CID 142331232
1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
CID 64718182
4-bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
5-bromo-2-(3-methoxycyclohexyl)oxy-3-methylaniline
CID 79844756
2-amino-4-bromo-N-(2,6-dimethylpiperidin-1-yl)benzenesulfonamide
CID 83012991
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline?
The IUPAC name of 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline (CID 81184946) is 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline.
What is the SMILES notation for 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline?
The canonical SMILES for 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline is COC1CCCC(S(=O)(=O)c2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline?
The InChIKey is ITWPNBGAAOPPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-10-3-2-4-11(8-10)19(16,17)13-6-5-9(14)7-12(13)15/h5-7,10-11H,2-4,8,15H2,1H3.
What are the key properties of 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline?
5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline has a molecular weight of 348.26 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxycyclohexyl)sulfonylaniline is sourced from PubChem (CID 81184946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).