N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide

C12H18BrNO3S — CID 106158483

IUPACN-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H18BrNO3S/c1-10-4-3-5-12(8-10)18(15,16)14-11(6-7-13)9-17-2/h3-5,8,11,14H,6-7,9H2,1-2H3
InChIKeyUUBORQUIJWRPGF-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.07
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide

N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 106158483) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
PubChem CID106158483
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H18BrNO3S/c1-10-4-3-5-12(8-10)18(15,16)14-11(6-7-13)9-17-2/h3-5,8,11,14H,6-7,9H2,1-2H3
InChIKeyUUBORQUIJWRPGF-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.07
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-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 114151678
N-(1-bromo-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 106356635
N-(1-bromopropan-2-yl)-3-methylbenzenesulfonamide
CID 114294358
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 103887495
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109
N-(4-amino-1-methoxybutan-2-yl)benzenesulfonamide
CID 114150891
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzenesulfonamide
CID 114151665
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703
N-(4-hydroxy-1-methoxybutan-2-yl)-3-propanoylbenzenesulfonamide
CID 103887543
N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
CID 114295997
N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide
CID 106158426
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide (CID 106158483) is N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide is COCC(CCBr)NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is UUBORQUIJWRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-10-4-3-5-12(8-10)18(15,16)14-11(6-7-13)9-17-2/h3-5,8,11,14H,6-7,9H2,1-2H3.
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106158483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).