N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide

C13H20F2N2O3S — CID 106030472

IUPACN-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H20F2N2O3S/c1-3-8-16-9-10(2)21(18,19)17-11-6-4-5-7-12(11)20-13(14)15/h4-7,10,13,16-17H,3,8-9H2,1-2H3
InChIKeyZZPHVUDGTVASRO-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.42
Rot. Bonds9

About N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide

N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide (PubChem CID 106030472) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide
PubChem CID106030472
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC NameN-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide
SMILESCCCNCC(C)S(=O)(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H20F2N2O3S/c1-3-8-16-9-10(2)21(18,19)17-11-6-4-5-7-12(11)20-13(14)15/h4-7,10,13,16-17H,3,8-9H2,1-2H3
InChIKeyZZPHVUDGTVASRO-UHFFFAOYSA-N
XLogP2.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-difluorophenyl)-1-(propylamino)propane-2-sulfonamide
CID 106017484
2-[[2-(difluoromethoxy)phenyl]sulfamoyl]propanoic acid
CID 61454482
1-(propylamino)-N-(2,4,5-trifluorophenyl)propane-2-sulfonamide
CID 106056088
N-(2,5-dimethoxyphenyl)-1-(propylamino)propane-2-sulfonamide
CID 106058883
N-[2-(difluoromethoxy)phenyl]benzenesulfonamide
CID 8504766
N-(4-ethylphenyl)-1-(propylamino)propane-2-sulfonamide
CID 107278431
2-(difluoromethoxy)-N-(2-methylbutyl)aniline
CID 43097160
1-(propylamino)-N-(2,4,6-trifluorophenyl)propane-2-sulfonamide
CID 106069542
3-chloro-N-[2-(difluoromethoxy)phenyl]propane-1-sulfonamide
CID 43654163
N-decyl-2-(difluoromethoxy)aniline
CID 63489062
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide (CID 106030472) is N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide is CCCNCC(C)S(=O)(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide?
The InChIKey is ZZPHVUDGTVASRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-3-8-16-9-10(2)21(18,19)17-11-6-4-5-7-12(11)20-13(14)15/h4-7,10,13,16-17H,3,8-9H2,1-2H3.
What are the key properties of N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide?
N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide has a molecular weight of 322.38 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-1-(propylamino)propane-2-sulfonamide is sourced from PubChem (CID 106030472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).