2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C19H18ClF3N2O3S — CID 110828967

IUPAC2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-7-6-14(11-16(17)19(21,22)23)24-12-18(26)13-4-3-5-15(10-13)29(27,28)25-8-1-2-9-25/h3-7,10-11,24H,1-2,8-9,12H2
InChIKeyFDINWKSCFUNERY-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828967) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828967
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18ClF3N2O3S/c20-17-7-6-14(11-16(17)19(21,22)23)24-12-18(26)13-4-3-5-15(10-13)29(27,28)25-8-1-2-9-25/h3-7,10-11,24H,1-2,8-9,12H2
InChIKeyFDINWKSCFUNERY-UHFFFAOYSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824505
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828974
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829001
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40855456
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
CID 110828976
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4227752

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828967) is 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is FDINWKSCFUNERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c20-17-7-6-14(11-16(17)19(21,22)23)24-12-18(26)13-4-3-5-15(10-13)29(27,28)25-8-1-2-9-25/h3-7,10-11,24H,1-2,8-9,12H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 446.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).