N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C12H11Cl2F3N2O4S — CID 134091455

IUPACN-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2O)C1)C(F)(F)F
InChIInChI=1S/C12H11Cl2F3N2O4S/c13-6-3-8(14)10(20)9(4-6)24(22,23)19-2-1-7(5-19)18-11(21)12(15,16)17/h3-4,7,20H,1-2,5H2,(H,18,21)
InChIKeyGKWNRERYYCHWHX-UHFFFAOYSA-N
MW407.20 g/mol
LogP2.14
Rot. Bonds3

About N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 134091455) has the molecular formula C12H11Cl2F3N2O4S and a molecular weight of 407.20 g/mol. Its IUPAC name is N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID134091455
Molecular FormulaC12H11Cl2F3N2O4S
Molecular Weight407.20 g/mol
Exact Mass405.98
IUPAC NameN-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2O)C1)C(F)(F)F
InChIInChI=1S/C12H11Cl2F3N2O4S/c13-6-3-8(14)10(20)9(4-6)24(22,23)19-2-1-7(5-19)18-11(21)12(15,16)17/h3-4,7,20H,1-2,5H2,(H,18,21)
InChIKeyGKWNRERYYCHWHX-UHFFFAOYSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 3425446
N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 4669272
1-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 3743179
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
2,4-dichloro-6-(4-ethylpiperazin-1-yl)sulfonylphenol
CID 4912877
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
tert-butyl N-[1-[2-chloro-6-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 102557831
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
3,5-dichloro-N-(1-cyclopropylsulfonylazepan-3-yl)-2-hydroxybenzamide
CID 178146238
[1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 69116589

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 134091455) is N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2O)C1)C(F)(F)F.
What is the InChIKey of N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GKWNRERYYCHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O4S/c13-6-3-8(14)10(20)9(4-6)24(22,23)19-2-1-7(5-19)18-11(21)12(15,16)17/h3-4,7,20H,1-2,5H2,(H,18,21).
What are the key properties of N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 407.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134091455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).