2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C15H23BrN2O2S — CID 114365770

IUPAC2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(CNCC)cc(C)c1Br
InChIInChI=1S/C15H23BrN2O2S/c1-6-17-9-13-7-12(4)15(16)14(8-13)21(19,20)18(5)10-11(2)3/h7-8,17H,2,6,9-10H2,1,3-5H3
InChIKeyFEXILQWLXWCWBZ-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.06
Rot. Bonds7

About 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide

2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 114365770) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID114365770
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(CNCC)cc(C)c1Br
InChIInChI=1S/C15H23BrN2O2S/c1-6-17-9-13-7-12(4)15(16)14(8-13)21(19,20)18(5)10-11(2)3/h7-8,17H,2,6,9-10H2,1,3-5H3
InChIKeyFEXILQWLXWCWBZ-UHFFFAOYSA-N
XLogP3.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031579
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-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
CID 114365624
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
5-amino-2-ethyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113498553
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 114365770) is 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1cc(CNCC)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is FEXILQWLXWCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-6-17-9-13-7-12(4)15(16)14(8-13)21(19,20)18(5)10-11(2)3/h7-8,17H,2,6,9-10H2,1,3-5H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 375.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 114365770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).