N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

C14H23BrN2O2S — CID 107575659

IUPACN-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCNC(C)C)cc(C)c1Br
InChIInChI=1S/C14H23BrN2O2S/c1-10(2)16-6-5-7-20(18,19)17-13-8-11(3)14(15)12(4)9-13/h8-10,16-17H,5-7H2,1-4H3
InChIKeyGGECZIBLIMXSKM-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.20
Rot. Bonds7

About N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 107575659) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID107575659
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)CCCNC(C)C)cc(C)c1Br
InChIInChI=1S/C14H23BrN2O2S/c1-10(2)16-6-5-7-20(18,19)17-13-8-11(3)14(15)12(4)9-13/h8-10,16-17H,5-7H2,1-4H3
InChIKeyGGECZIBLIMXSKM-UHFFFAOYSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.20
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-(4-bromo-3,5-dimethylphenyl)-4-hydroxybutane-1-sulfonamide
CID 114135739
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
N-(4-bromo-3-methylphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106058558
N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 62913608
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107806374
N-(5-bromo-2-methylphenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54971985
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 107574235
N-(2-bromo-6-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107601145
2-[(4-bromo-3,5-dimethylphenyl)sulfamoyl]acetic acid
CID 107571632
N-(3-bromo-4-iodophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114262255

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 107575659) is N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is Cc1cc(NS(=O)(=O)CCCNC(C)C)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is GGECZIBLIMXSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-10(2)16-6-5-7-20(18,19)17-13-8-11(3)14(15)12(4)9-13/h8-10,16-17H,5-7H2,1-4H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 107575659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).