2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide

C12H16Cl2F2N2O2S — CID 115409045

IUPAC2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1Cl
InChIInChI=1S/C12H16Cl2F2N2O2S/c1-2-3-17-6-8-4-9(13)5-10(12(8)14)21(19,20)18-7-11(15)16/h4-5,11,17-18H,2-3,6-7H2,1H3
InChIKeyHDQVITIQBMNJAB-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.04
Rot. Bonds8

About 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide

2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 115409045) has the molecular formula C12H16Cl2F2N2O2S and a molecular weight of 361.24 g/mol. Its IUPAC name is 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
PubChem CID115409045
Molecular FormulaC12H16Cl2F2N2O2S
Molecular Weight361.24 g/mol
Exact Mass360.03
IUPAC Name2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1Cl
InChIInChI=1S/C12H16Cl2F2N2O2S/c1-2-3-17-6-8-4-9(13)5-10(12(8)14)21(19,20)18-7-11(15)16/h4-5,11,17-18H,2-3,6-7H2,1H3
InChIKeyHDQVITIQBMNJAB-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.04
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

5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885091
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
2,5-dichloro-3-(chloromethyl)-N-(2-methoxypropyl)benzenesulfonamide
CID 102701374
5-chloro-N-cyclopropyl-2-methyl-3-(propylaminomethyl)benzenesulfonamide
CID 82885254
2,5-dichloro-3-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079670
N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115409245
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
5-fluoro-N-(2-methoxypropyl)-2-(propylaminomethyl)benzenesulfonamide
CID 102921102
5-chloro-N-ethyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885173
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 115409199

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide (CID 115409045) is 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(Cl)cc(S(=O)(=O)NCC(F)F)c1Cl.
What is the InChIKey of 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is HDQVITIQBMNJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2F2N2O2S/c1-2-3-17-6-8-4-9(13)5-10(12(8)14)21(19,20)18-7-11(15)16/h4-5,11,17-18H,2-3,6-7H2,1H3.
What are the key properties of 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide?
2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 361.24 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 115409045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).