N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide

C12H17Br2NO3S — CID 107868301

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17Br2NO3S/c1-3-12(8-13,9-14)15-19(16,17)11-6-4-10(18-2)5-7-11/h4-7,15H,3,8-9H2,1-2H3
InChIKeyPKYHWAFVCPHIEF-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.91
Rot. Bonds7

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 107868301) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID107868301
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H17Br2NO3S/c1-3-12(8-13,9-14)15-19(16,17)11-6-4-10(18-2)5-7-11/h4-7,15H,3,8-9H2,1-2H3
InChIKeyPKYHWAFVCPHIEF-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.91
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-bromo-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 114293806
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-(1-amino-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 61133016
4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
6-methoxy-N-(2-methylbutan-2-yl)naphthalene-2-sulfonamide
CID 100505966
N-[3-(aminomethyl)pentan-3-yl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119981453
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107868265
N-[3-(aminomethyl)pentan-3-yl]-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119981229
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzenesulfonamide
CID 107868413
N-(1-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide (CID 107868301) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is PKYHWAFVCPHIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-3-12(8-13,9-14)15-19(16,17)11-6-4-10(18-2)5-7-11/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 415.15 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 107868301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).