2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide

C13H19BrF2N2O2S — CID 60716587

IUPAC2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)N(C)C
InChIInChI=1S/C13H19BrF2N2O2S/c1-8(2)12(18(3)4)7-17-21(19,20)13-10(14)5-9(15)6-11(13)16/h5-6,8,12,17H,7H2,1-4H3
InChIKeyVNLACKBWUBMQDP-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.59
Rot. Bonds6

About 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide

2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide (PubChem CID 60716587) has the molecular formula C13H19BrF2N2O2S and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide
PubChem CID60716587
Molecular FormulaC13H19BrF2N2O2S
Molecular Weight385.27 g/mol
Exact Mass384.03
IUPAC Name2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)N(C)C
InChIInChI=1S/C13H19BrF2N2O2S/c1-8(2)12(18(3)4)7-17-21(19,20)13-10(14)5-9(15)6-11(13)16/h5-6,8,12,17H,7H2,1-4H3
InChIKeyVNLACKBWUBMQDP-UHFFFAOYSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4,6-difluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466867
2-bromo-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83022882
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606874
2-bromo-4,6-difluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 106125988
2-bromo-4,6-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643600
2-bromo-4,6-difluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616375
2,4,6-trifluoro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 83030525
methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
2-bromo-4,6-difluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83040032
N-(4-bromo-2-methylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 113271251
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide (CID 60716587) is 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide is CC(C)C(CNS(=O)(=O)c1c(F)cc(F)cc1Br)N(C)C.
What is the InChIKey of 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide?
The InChIKey is VNLACKBWUBMQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF2N2O2S/c1-8(2)12(18(3)4)7-17-21(19,20)13-10(14)5-9(15)6-11(13)16/h5-6,8,12,17H,7H2,1-4H3.
What are the key properties of 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide has a molecular weight of 385.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(dimethylamino)-3-methylbutyl]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 60716587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).