3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H15ClF6N2O3S — CID 171593489

IUPAC3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNCC(NS(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF6N2O3S/c1-25-9-14(10-3-2-4-11(7-10)16(19,20)21)26-30(27,28)12-5-6-15(13(18)8-12)29-17(22,23)24/h2-8,14,25-26H,9H2,1H3
InChIKeyNLXZOURSXAXVHM-UHFFFAOYSA-N
MW476.83 g/mol
LogP4.50
Rot. Bonds7

About 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide

3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 171593489) has the molecular formula C17H15ClF6N2O3S and a molecular weight of 476.83 g/mol. Its IUPAC name is 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID171593489
Molecular FormulaC17H15ClF6N2O3S
Molecular Weight476.83 g/mol
Exact Mass476.04
IUPAC Name3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNCC(NS(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF6N2O3S/c1-25-9-14(10-3-2-4-11(7-10)16(19,20)21)26-30(27,28)12-5-6-15(13(18)8-12)29-17(22,23)24/h2-8,14,25-26H,9H2,1H3
InChIKeyNLXZOURSXAXVHM-UHFFFAOYSA-N
XLogP4.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.83
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
CID 164862517
ethyl (3S)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 164861953
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43870947
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
N-[2-[4-(4-chlorophenoxy)anilino]-2-[3-(trifluoromethyl)phenyl]ethyl]-4-methylbenzenesulfonamide
CID 59485820
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
CID 164862346
4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 55703435
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
2-ethoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 53276238

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 171593489) is 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CNCC(NS(=O)(=O)c1ccc(OC(F)(F)F)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NLXZOURSXAXVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF6N2O3S/c1-25-9-14(10-3-2-4-11(7-10)16(19,20)21)26-30(27,28)12-5-6-15(13(18)8-12)29-17(22,23)24/h2-8,14,25-26H,9H2,1H3.
What are the key properties of 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 476.83 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(methylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 171593489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).