N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide

C13H20ClFN2O2S — CID 106029185

IUPACN-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-2-7-16-8-3-4-9-20(18,19)17-13-6-5-11(15)10-12(13)14/h5-6,10,16-17H,2-4,7-9H2,1H3
InChIKeySHFBEVWDKKTNQU-UHFFFAOYSA-N
MW322.83 g/mol
LogP3.00
Rot. Bonds9

About N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide

N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106029185) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106029185
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-2-7-16-8-3-4-9-20(18,19)17-13-6-5-11(15)10-12(13)14/h5-6,10,16-17H,2-4,7-9H2,1H3
InChIKeySHFBEVWDKKTNQU-UHFFFAOYSA-N
XLogP3.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 53.00
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)-2-(propylamino)ethanesulfonamide
CID 114138711
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
4-(ethylamino)-N-(4-fluoro-2-iodophenyl)butane-1-sulfonamide
CID 106071458
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106029188
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956
4-(ethylamino)-N-(2,4,5-trichlorophenyl)butane-1-sulfonamide
CID 106057705
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
2-(propylamino)-N-(2,4,5-trichlorophenyl)ethanesulfonamide
CID 106057734
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide (CID 106029185) is N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is SHFBEVWDKKTNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-2-7-16-8-3-4-9-20(18,19)17-13-6-5-11(15)10-12(13)14/h5-6,10,16-17H,2-4,7-9H2,1H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide?
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 322.83 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106029185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).