N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

C13H20Cl2N2O2S — CID 106037094

IUPACN-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-10(2)16-7-3-4-8-20(18,19)17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3
InChIKeyFOMORIUYQANBJD-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.51
Rot. Bonds8

About N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide

N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106037094) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106037094
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC NameN-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-10(2)16-7-3-4-8-20(18,19)17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3
InChIKeyFOMORIUYQANBJD-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.51
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-(5-bromo-2-chlorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 62908956
N-(2-fluoro-5-methoxyphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106071794
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(2-methyl-3-pyridinyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106070211
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
N-(2,5-dichlorophenyl)propane-2-sulfonamide
CID 62999639
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016
4-chloro-1-methyl-2-[[methyl-[3-(propan-2-ylamino)propyl]sulfamoyl]amino]benzene
CID 106031151
1-(4-chlorophenyl)-N-(2,5-dichlorophenyl)methanesulfonamide
CID 18891286

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106037094) is N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is FOMORIUYQANBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-10(2)16-7-3-4-8-20(18,19)17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide?
N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 339.29 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106037094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).