N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide

C14H22BrClN2O2S — CID 106078956

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C14H22BrClN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-13(16)11(2)9-12(14)15/h9-10,17-18H,3-8H2,1-2H3
InChIKeyOXGQOHJFRACDDN-UHFFFAOYSA-N
MW397.77 g/mol
LogP3.93
Rot. Bonds9

About N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide

N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106078956) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106078956
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C14H22BrClN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-13(16)11(2)9-12(14)15/h9-10,17-18H,3-8H2,1-2H3
InChIKeyOXGQOHJFRACDDN-UHFFFAOYSA-N
XLogP3.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.93
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-bromo-5-chloro-4-methylphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106078934
N-(2-bromo-5-chloro-4-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816507
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloropropane-1-sulfonamide
CID 104725031
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]acetic acid
CID 104722416
4-(ethylamino)-N-(2,4,5-trichlorophenyl)butane-1-sulfonamide
CID 106057705
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621
2-(propylamino)-N-(2,4,5-trichlorophenyl)ethanesulfonamide
CID 106057734
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106076811
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide (CID 106078956) is N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1cc(Cl)c(C)cc1Br.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is OXGQOHJFRACDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2O2S/c1-3-6-17-7-4-5-8-21(19,20)18-14-10-13(16)11(2)9-12(14)15/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 397.77 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).