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

C11H16BrNO3S — CID 106185109

IUPACN-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9-3-5-11(6-4-9)17(14,15)13-10(7-12)8-16-2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyBRQSSADJEPALSW-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.68
Rot. Bonds6

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

N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 106185109) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID106185109
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
SMILESCOCC(CBr)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9-3-5-11(6-4-9)17(14,15)13-10(7-12)8-16-2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyBRQSSADJEPALSW-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.68
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-3-methoxypropan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 106185125
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 19107613
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 106158483
4-amino-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 114094501
N-(1-bromo-3-methoxypropan-2-yl)naphthalene-1-sulfonamide
CID 106185259
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015
4-chloro-N-(4-chloro-1-methoxybutan-2-yl)benzenesulfonamide
CID 114151632
N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 114151678
methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
CID 10957585
N-(4-amino-1-methoxybutan-2-yl)benzenesulfonamide
CID 114150891

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide (CID 106185109) is N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide is COCC(CBr)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is BRQSSADJEPALSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-9-3-5-11(6-4-9)17(14,15)13-10(7-12)8-16-2/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide?
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 106185109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).