N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide

C11H16BrNO3S — CID 83180710

IUPACN-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCBr)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9(7-8-12)13-17(14,15)11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyFQRWQQPTPFZTCO-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.15
Rot. Bonds6

About N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide

N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 83180710) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
PubChem CID83180710
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)CCBr)cc1
InChIInChI=1S/C11H16BrNO3S/c1-9(7-8-12)13-17(14,15)11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyFQRWQQPTPFZTCO-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-bromopropan-2-yl)-4-methoxybenzenesulfonamide
CID 114294306
4-methoxy-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 19681894
4-methoxy-N-[(2R)-1-methoxypropan-2-yl]benzenesulfonamide
CID 884361
N-(1-aminopropan-2-yl)-4-methoxybenzenesulfonamide
CID 61123975
diethyl-[(4S)-4-[(4-methoxyphenyl)sulfonylamino]pentyl]azanium
CID 7987249
diethyl-[(4R)-4-[(4-methoxyphenyl)sulfonylamino]pentyl]azanium
CID 7987247
N-(2,4-dimethylpentan-3-yl)-4-methoxybenzenesulfonamide
CID 848381
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982
4-ethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2957183
N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-4-phenoxybenzenesulfonamide
CID 94012174
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 74226638
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide (CID 83180710) is N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)CCBr)cc1.
What is the InChIKey of N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is FQRWQQPTPFZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-9(7-8-12)13-17(14,15)11-5-3-10(16-2)4-6-11/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide?
N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 83180710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).