N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide

C18H17F6N3O5S — CID 164862517

IUPACN-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O5S/c1-26(2)10-14(11-4-3-5-12(8-11)17(19,20)21)25-33(30,31)13-6-7-16(32-18(22,23)24)15(9-13)27(28)29/h3-9,14,25H,10H2,1-2H3/t14-/m1/s1
InChIKeyMNDGJVKUMSDFEC-CQSZACIVSA-N
MW501.41 g/mol
LogP4.09
Rot. Bonds8

About N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862517) has the molecular formula C18H17F6N3O5S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862517
Molecular FormulaC18H17F6N3O5S
Molecular Weight501.41 g/mol
Exact Mass501.08
IUPAC NameN-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O5S/c1-26(2)10-14(11-4-3-5-12(8-11)17(19,20)21)25-33(30,31)13-6-7-16(32-18(22,23)24)15(9-13)27(28)29/h3-9,14,25H,10H2,1-2H3/t14-/m1/s1
InChIKeyMNDGJVKUMSDFEC-CQSZACIVSA-N
XLogP4.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.09
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

N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 171593489
4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 55703435
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]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
CID 164862145
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
N-[2-(dimethylamino)-1-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 54774549
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide (CID 164862517) is N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MNDGJVKUMSDFEC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F6N3O5S/c1-26(2)10-14(11-4-3-5-12(8-11)17(19,20)21)25-33(30,31)13-6-7-16(32-18(22,23)24)15(9-13)27(28)29/h3-9,14,25H,10H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 501.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).