N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide

C21H21ClF4N2O2S — CID 176557135

IUPACN-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide
SMILES[H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(C(C)(F)F)cc1)C1CC(F)(F)C1(C)C
InChIInChI=1S/C21H21ClF4N2O2S/c1-19(2)14(11-21(19,25)26)18(27)17-15(22)5-4-6-16(17)28-31(29,30)13-9-7-12(8-10-13)20(3,23)24/h4-10,14,27-28H,11H2,1-3H3/b27-18+
InChIKeyKWMVDQJWAVPTDT-OVVQPSECSA-N
MW476.92 g/mol
LogP6.30
Rot. Bonds6

About N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide

N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide (PubChem CID 176557135) has the molecular formula C21H21ClF4N2O2S and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide
PubChem CID176557135
Molecular FormulaC21H21ClF4N2O2S
Molecular Weight476.92 g/mol
Exact Mass476.09
IUPAC NameN-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide
SMILES[H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(C(C)(F)F)cc1)C1CC(F)(F)C1(C)C
InChIInChI=1S/C21H21ClF4N2O2S/c1-19(2)14(11-21(19,25)26)18(27)17-15(22)5-4-6-16(17)28-31(29,30)13-9-7-12(8-10-13)20(3,23)24/h4-10,14,27-28H,11H2,1-3H3/b27-18+
InChIKeyKWMVDQJWAVPTDT-OVVQPSECSA-N
XLogP6.30
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-chloro-2-(1-ethyl-4,4-difluoropyrrolidine-2-carboximidoyl)phenyl]benzenesulfonamide
CID 176557103
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
N-[3-chloro-2-[7-(5-fluoropyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]phenyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 170607887
4-[(3-chloro-2-methylphenyl)sulfamoyl]-N-cyclopropylbenzamide
CID 109058337
4-tert-butyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzenesulfonamide
CID 47074325
N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
4-chloro-N-(3-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 78995718
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
4-[(2-chlorophenyl)sulfamoyl]-N-cyclopentylbenzamide
CID 9214488
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175722965
4-[[2-chloro-6-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 12017243

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide?
The IUPAC name of N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide (CID 176557135) is N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide?
The canonical SMILES for N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide is [H]/N=C(/c1c(Cl)cccc1NS(=O)(=O)c1ccc(C(C)(F)F)cc1)C1CC(F)(F)C1(C)C.
What is the InChIKey of N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide?
The InChIKey is KWMVDQJWAVPTDT-OVVQPSECSA-N. The full InChI is InChI=1S/C21H21ClF4N2O2S/c1-19(2)14(11-21(19,25)26)18(27)17-15(22)5-4-6-16(17)28-31(29,30)13-9-7-12(8-10-13)20(3,23)24/h4-10,14,27-28H,11H2,1-3H3/b27-18+.
What are the key properties of N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide?
N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide has a molecular weight of 476.92 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(3,3-difluoro-2,2-dimethylcyclobutanecarboximidoyl)phenyl]-4-(1,1-difluoroethyl)benzenesulfonamide is sourced from PubChem (CID 176557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).