N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

C14H23BrN2O2S — CID 106042677

IUPACN-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCCNC(C)C)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S/c1-11(2)16-8-4-5-9-20(18,19)17-14-7-6-12(3)10-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyVHCWKNDGPUJELO-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.28
Rot. Bonds8

About N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106042677) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106042677
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC NameN-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCCNC(C)C)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S/c1-11(2)16-8-4-5-9-20(18,19)17-14-7-6-12(3)10-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3
InChIKeyVHCWKNDGPUJELO-UHFFFAOYSA-N
XLogP3.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54974025
N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106043185
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106037094
N-(2-methyl-3-pyridinyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106070211
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54971985
N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106071794
N-(2-bromo-4-methylphenyl)-1-cyclohexylmethanesulfonamide
CID 61454090
methyl 2-[(2-bromo-4-methylphenyl)sulfamoyl]acetate
CID 61359151

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106042677) is N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CCCCNC(C)C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is VHCWKNDGPUJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-11(2)16-8-4-5-9-20(18,19)17-14-7-6-12(3)10-13(14)15/h6-7,10-11,16-17H,4-5,8-9H2,1-3H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106042677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).