N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide

C13H19Cl2FN2O2S — CID 106075621

IUPACN-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H19Cl2FN2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-13-11(14)8-10(16)9-12(13)15/h8-9,17-18H,2-7H2,1H3
InChIKeyYRCMWMZFUURIJO-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.65
Rot. Bonds9

About N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide

N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106075621) has the molecular formula C13H19Cl2FN2O2S and a molecular weight of 357.28 g/mol. Its IUPAC name is N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106075621
Molecular FormulaC13H19Cl2FN2O2S
Molecular Weight357.28 g/mol
Exact Mass356.05
IUPAC NameN-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C13H19Cl2FN2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-13-11(14)8-10(16)9-12(13)15/h8-9,17-18H,2-7H2,1H3
InChIKeyYRCMWMZFUURIJO-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.65
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-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
N-(2-chloro-4,6-difluorophenyl)propane-1-sulfonamide
CID 83088363
N-(2-bromo-6-chloro-4-fluorophenyl)butane-1-sulfonamide
CID 107095513
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514
N-(2,6-dichloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 83079123
4-amino-N-(2-chloro-4,6-difluorophenyl)butane-1-sulfonamide
CID 114141795
N-(2-chloro-4-fluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114138711
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(2-bromo-6-chloro-4-fluorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106087709
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide (CID 106075621) is N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is YRCMWMZFUURIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2FN2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-13-11(14)8-10(16)9-12(13)15/h8-9,17-18H,2-7H2,1H3.
What are the key properties of N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 357.28 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106075621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).