2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide

C15H23BrN2O2S — CID 106024958

IUPAC2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
SMILESCCNCc1cc(C)c(Br)c(S(=O)(=O)NCC2CCC2)c1
InChIInChI=1S/C15H23BrN2O2S/c1-3-17-9-13-7-11(2)15(16)14(8-13)21(19,20)18-10-12-5-4-6-12/h7-8,12,17-18H,3-6,9-10H2,1-2H3
InChIKeyLUSISYQWXDUIAR-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.95
Rot. Bonds7

About 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide

2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide (PubChem CID 106024958) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
PubChem CID106024958
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
SMILESCCNCc1cc(C)c(Br)c(S(=O)(=O)NCC2CCC2)c1
InChIInChI=1S/C15H23BrN2O2S/c1-3-17-9-13-7-11(2)15(16)14(8-13)21(19,20)18-10-12-5-4-6-12/h7-8,12,17-18H,3-6,9-10H2,1-2H3
InChIKeyLUSISYQWXDUIAR-UHFFFAOYSA-N
XLogP2.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 81488658
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 106032235
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030105
2-bromo-N-(2-cyclobutylethyl)-5-(hydroxymethyl)-3-methylbenzenesulfonamide
CID 114363296
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031579
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
CID 114364335
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
N-(cyclobutylmethyl)-5-[(cyclopropylamino)methyl]-2-methylbenzenesulfonamide
CID 106024888
N-(cyclobutylmethyl)-3-(ethylaminomethyl)-2,4-difluorobenzenesulfonamide
CID 106024720

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide (CID 106024958) is 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide is CCNCc1cc(C)c(Br)c(S(=O)(=O)NCC2CCC2)c1.
What is the InChIKey of 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide?
The InChIKey is LUSISYQWXDUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-3-17-9-13-7-11(2)15(16)14(8-13)21(19,20)18-10-12-5-4-6-12/h7-8,12,17-18H,3-6,9-10H2,1-2H3.
What are the key properties of 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide?
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106024958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).