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

C17H16Cl3F3N2O3S — CID 164861819

IUPAC2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl3F3N2O3S/c1-25(2)9-15(10-3-5-12(18)13(19)7-10)24-29(26,27)16-6-4-11(8-14(16)20)28-17(21,22)23/h3-8,15,24H,9H2,1-2H3/t15-/m1/s1
InChIKeyGZWQAIAEDMDPQL-OAHLLOKOSA-N
MW491.75 g/mol
LogP5.13
Rot. Bonds7

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

2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861819) has the molecular formula C17H16Cl3F3N2O3S and a molecular weight of 491.75 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861819
Molecular FormulaC17H16Cl3F3N2O3S
Molecular Weight491.75 g/mol
Exact Mass489.99
IUPAC Name2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl3F3N2O3S/c1-25(2)9-15(10-3-5-12(18)13(19)7-10)24-29(26,27)16-6-4-11(8-14(16)20)28-17(21,22)23/h3-8,15,24H,9H2,1-2H3/t15-/m1/s1
InChIKeyGZWQAIAEDMDPQL-OAHLLOKOSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorobenzyl)-4-methoxybenzenesulfonamide
CID 897393
N-[2-(4-chlorophenyl)-1-(2,4-dichlorocyclohexa-2,4-dien-1-yl)piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 89343734
2-chloro-N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861798
N-[(R)-(4-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861800
N-[(3-chlorophenyl)-cyclopentylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861807
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861812
Tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 164861818
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861822
N-[(1R)-1-(3,4-dichlorophenyl)-2-[(4-methoxyphenyl)methylamino]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861831
N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861851
N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861853
N-[(1R)-1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861859

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861819) is 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GZWQAIAEDMDPQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)9-15(10-3-5-12(18)13(19)7-10)24-29(26,27)16-6-4-11(8-14(16)20)28-17(21,22)23/h3-8,15,24H,9H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 491.75 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).