5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide

C14H20BrFN2O2S — CID 116529919

IUPAC5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCC(N(C)S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-9-3-5-10(6-4-9)18(2)21(19,20)14-8-13(17)11(15)7-12(14)16/h7-10H,3-6,17H2,1-2H3
InChIKeyTWQWOXUPBQAXTF-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.37
Rot. Bonds3

About 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide (PubChem CID 116529919) has the molecular formula C14H20BrFN2O2S and a molecular weight of 379.30 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
PubChem CID116529919
Molecular FormulaC14H20BrFN2O2S
Molecular Weight379.30 g/mol
Exact Mass378.04
IUPAC Name5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCC(N(C)S(=O)(=O)c2cc(N)c(Br)cc2F)CC1
InChIInChI=1S/C14H20BrFN2O2S/c1-9-3-5-10(6-4-9)18(2)21(19,20)14-8-13(17)11(15)7-12(14)16/h7-10H,3-6,17H2,1-2H3
InChIKeyTWQWOXUPBQAXTF-UHFFFAOYSA-N
XLogP3.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 116530548
5-amino-4-bromo-N-cyclopentyl-N,2-dimethylbenzenesulfonamide
CID 114625046
2,5-difluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60545461
5-amino-4-bromo-N-cyclohexyl-N,2-dimethylbenzenesulfonamide
CID 114624845
3-amino-5-chloro-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 103050830
4-(aminomethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79179448
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79177446
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574
1-N-cyclopropyl-2-fluoro-1-N-methylbenzene-1,4-disulfonamide
CID 47358758
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
5-amino-4-bromo-2-fluoro-N-(2-methylcycloheptyl)benzenesulfonamide
CID 116530440
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 116530450

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide (CID 116529919) is 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide is CC1CCC(N(C)S(=O)(=O)c2cc(N)c(Br)cc2F)CC1.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
The InChIKey is TWQWOXUPBQAXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S/c1-9-3-5-10(6-4-9)18(2)21(19,20)14-8-13(17)11(15)7-12(14)16/h7-10H,3-6,17H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide has a molecular weight of 379.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 116529919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).