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

C17H16Cl2F3N3O4S — CID 164862022

IUPACN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O4S/c1-24(2)9-15(10-3-6-13(18)14(19)7-10)23-30(28,29)11-4-5-12(17(20,21)22)16(8-11)25(26)27/h3-8,15,23H,9H2,1-2H3/t15-/m0/s1
InChIKeyQFAHSBDKITUJKC-HNNXBMFYSA-N
MW486.30 g/mol
LogP4.50
Rot. Bonds7

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

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 164862022) has the molecular formula C17H16Cl2F3N3O4S and a molecular weight of 486.30 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID164862022
Molecular FormulaC17H16Cl2F3N3O4S
Molecular Weight486.30 g/mol
Exact Mass485.02
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3N3O4S/c1-24(2)9-15(10-3-6-13(18)14(19)7-10)23-30(28,29)11-4-5-12(17(20,21)22)16(8-11)25(26)27/h3-8,15,23H,9H2,1-2H3/t15-/m0/s1
InChIKeyQFAHSBDKITUJKC-HNNXBMFYSA-N
XLogP4.50
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
CID 164862145
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
CID 164862517
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329
4-(cyclopentylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164862511
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]naphthalene-1-sulfonamide
CID 164862540
4-(cyclohexylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164861813

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide (CID 164862022) is N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide is CN(C)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QFAHSBDKITUJKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O4S/c1-24(2)9-15(10-3-6-13(18)14(19)7-10)23-30(28,29)11-4-5-12(17(20,21)22)16(8-11)25(26)27/h3-8,15,23H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide?
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 486.30 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 164862022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).