N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide

C12H18BrNO3S — CID 114293806

IUPACN-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCCC(C)(CBr)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18BrNO3S/c1-4-12(2,9-13)14-18(15,16)11-7-5-10(17-3)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyLABOUOUSMDMAFE-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.54
Rot. Bonds6

About N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide

N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 114293806) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
PubChem CID114293806
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCCC(C)(CBr)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18BrNO3S/c1-4-12(2,9-13)14-18(15,16)11-7-5-10(17-3)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyLABOUOUSMDMAFE-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 61133016
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 107868301
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
3-bromo-N-(1-bromo-2-methylbutan-2-yl)benzenesulfonamide
CID 114293798
6-methoxy-N-(2-methylbutan-2-yl)naphthalene-2-sulfonamide
CID 100505966
N-(1-bromo-2-methylbutan-2-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 114293826
4-(methylamino)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106330291
N-(1-bromo-3-methylpentan-3-yl)benzenesulfonamide
CID 106170023
N-(1-amino-2-methylpropan-2-yl)-4-(4-methoxyphenoxy)benzenesulfonamide;hydrochloride
CID 119975574
N-(2-amino-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 115303620
N-(1-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306
N-(2-hydroxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 65112797

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide (CID 114293806) is N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide is CCC(C)(CBr)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is LABOUOUSMDMAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-4-12(2,9-13)14-18(15,16)11-7-5-10(17-3)6-8-11/h5-8,14H,4,9H2,1-3H3.
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide?
N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 114293806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).