3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide

C12H17ClF2N2O3S — CID 62662809

IUPAC3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H17ClF2N2O3S/c1-2-5-16-6-7-17-21(18,19)9-3-4-11(10(13)8-9)20-12(14)15/h3-4,8,12,16-17H,2,5-7H2,1H3
InChIKeyIDMOZIADAKDDJU-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.22
Rot. Bonds9

About 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide

3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide (PubChem CID 62662809) has the molecular formula C12H17ClF2N2O3S and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide
PubChem CID62662809
Molecular FormulaC12H17ClF2N2O3S
Molecular Weight342.80 g/mol
Exact Mass342.06
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide
SMILESCCCNCCNS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H17ClF2N2O3S/c1-2-5-16-6-7-17-21(18,19)9-3-4-11(10(13)8-9)20-12(14)15/h3-4,8,12,16-17H,2,5-7H2,1H3
InChIKeyIDMOZIADAKDDJU-UHFFFAOYSA-N
XLogP2.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.22
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

3-chloro-4-(difluoromethoxy)-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62662823
3-chloro-4-(difluoromethoxy)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65113256
3-chloro-4-(difluoromethoxy)-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034786
(2S)-3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]-2-hydroxypropanoic acid
CID 104936024
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
3-chloro-4-(difluoromethoxy)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720121
3-chloro-4-(difluoromethoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 78871454
3-chloro-4-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 55904028
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
3-chloro-N-(2-chloro-4-methylphenyl)-4-(difluoromethoxy)benzenesulfonamide
CID 39824744
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
3-chloro-4-(difluoromethoxy)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
CID 55681797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide (CID 62662809) is 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide is CCCNCCNS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide?
The InChIKey is IDMOZIADAKDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF2N2O3S/c1-2-5-16-6-7-17-21(18,19)9-3-4-11(10(13)8-9)20-12(14)15/h3-4,8,12,16-17H,2,5-7H2,1H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide?
3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide has a molecular weight of 342.80 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 62662809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).