4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide

C19H19Cl2F2N3O2S — CID 176557103

IUPAC4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide
SMILES[H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1)C1CC(F)(F)CN1CC
InChIInChI=1S/C19H19Cl2F2N3O2S/c1-2-26-11-19(22,23)10-16(26)18(24)17-14(21)4-3-5-15(17)25-29(27,28)13-8-6-12(20)7-9-13/h3-9,16,24-25H,2,10-11H2,1H3/b24-18+
InChIKeyQLWADUMEMHKKJS-HKOYGPOVSA-N
MW462.35 g/mol
LogP4.89
Rot. Bonds6

About 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide

4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide (PubChem CID 176557103) has the molecular formula C19H19Cl2F2N3O2S and a molecular weight of 462.35 g/mol. Its IUPAC name is 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide
PubChem CID176557103
Molecular FormulaC19H19Cl2F2N3O2S
Molecular Weight462.35 g/mol
Exact Mass461.05
IUPAC Name4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide
SMILES[H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1)C1CC(F)(F)CN1CC
InChIInChI=1S/C19H19Cl2F2N3O2S/c1-2-26-11-19(22,23)10-16(26)18(24)17-14(21)4-3-5-15(17)25-29(27,28)13-8-6-12(20)7-9-13/h3-9,16,24-25H,2,10-11H2,1H3/b24-18+
InChIKeyQLWADUMEMHKKJS-HKOYGPOVSA-N
XLogP4.89
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide
CID 176557135
4-chloro-N-(3-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 78995718
N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 2947064
2-[(4-chlorophenyl)sulfonylamino]-6-methylbenzoic acid
CID 58892095
2-[(4-chlorophenyl)sulfonylamino]-6-methylbenzoyl chloride
CID 58892097
2-[(4-chlorophenyl)sulfonylamino]-N,N-diethylbenzamide
CID 34838079
4-[[2-chloro-6-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 12017243
4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46564162
4-chloro-N-[2-(ethoxymethyl)phenyl]benzenesulfonamide
CID 86824925
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
N-(2,3-dichlorophenyl)-6-(ethylamino)pyridine-3-sulfonamide
CID 62149087

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide (CID 176557103) is 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide is [H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1)C1CC(F)(F)CN1CC.
What is the InChIKey of 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide?
The InChIKey is QLWADUMEMHKKJS-HKOYGPOVSA-N. The full InChI is InChI=1S/C19H19Cl2F2N3O2S/c1-2-26-11-19(22,23)10-16(26)18(24)17-14(21)4-3-5-15(17)25-29(27,28)13-8-6-12(20)7-9-13/h3-9,16,24-25H,2,10-11H2,1H3/b24-18+.
What are the key properties of 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide?
4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide has a molecular weight of 462.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 176557103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).