3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide

C15H25BrN2O2S — CID 81481214

IUPAC3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(CNC)cc(Br)c1C
InChIInChI=1S/C15H25BrN2O2S/c1-6-11(3)18(7-2)21(19,20)15-9-13(10-17-5)8-14(16)12(15)4/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyKXYKFNCLPQSWOW-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.29
Rot. Bonds7

About 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide

3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 81481214) has the molecular formula C15H25BrN2O2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
PubChem CID81481214
Molecular FormulaC15H25BrN2O2S
Molecular Weight377.35 g/mol
Exact Mass376.08
IUPAC Name3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(CNC)cc(Br)c1C
InChIInChI=1S/C15H25BrN2O2S/c1-6-11(3)18(7-2)21(19,20)15-9-13(10-17-5)8-14(16)12(15)4/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyKXYKFNCLPQSWOW-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
2-bromo-N-ethyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 79472642
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81481577
2-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-5-(methylaminomethyl)furan-3-sulfonamide
CID 103192351
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-methyl-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 103192336

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide (CID 81481214) is 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1cc(CNC)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is KXYKFNCLPQSWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2S/c1-6-11(3)18(7-2)21(19,20)15-9-13(10-17-5)8-14(16)12(15)4/h8-9,11,17H,6-7,10H2,1-5H3.
What are the key properties of 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide?
3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 377.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 81481214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).