N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide

C17H16Cl2F3N3O5S — CID 164862145

IUPACN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@H](NS(=O)(=O)c1cccc(OC(F)(F)F)c1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O5S/c1-24(2)9-13(10-6-7-11(18)12(19)8-10)23-31(28,29)15-5-3-4-14(16(15)25(26)27)30-17(20,21)22/h3-8,13,23H,9H2,1-2H3/t13-/m0/s1
InChIKeyFAFXFRRTDQWNPC-ZDUSSCGKSA-N
MW502.30 g/mol
LogP4.38
Rot. Bonds8

About N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862145) has the molecular formula C17H16Cl2F3N3O5S and a molecular weight of 502.30 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862145
Molecular FormulaC17H16Cl2F3N3O5S
Molecular Weight502.30 g/mol
Exact Mass501.01
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@H](NS(=O)(=O)c1cccc(OC(F)(F)F)c1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O5S/c1-24(2)9-13(10-6-7-11(18)12(19)8-10)23-31(28,29)15-5-3-4-14(16(15)25(26)27)30-17(20,21)22/h3-8,13,23H,9H2,1-2H3/t13-/m0/s1
InChIKeyFAFXFRRTDQWNPC-ZDUSSCGKSA-N
XLogP4.38
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 164862022
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]naphthalene-1-sulfonamide
CID 164862540
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
CID 164862517
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide (CID 164862145) is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@H](NS(=O)(=O)c1cccc(OC(F)(F)F)c1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FAFXFRRTDQWNPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O5S/c1-24(2)9-13(10-6-7-11(18)12(19)8-10)23-31(28,29)15-5-3-4-14(16(15)25(26)27)30-17(20,21)22/h3-8,13,23H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide?
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 502.30 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).