N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C18H15ClF4N2O3S — CID 92647835

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H15ClF4N2O3S/c19-12-4-6-15(13(10-12)18(21,22)23)24-17(26)11-3-5-14(20)16(9-11)29(27,28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8H2,(H,24,26)
InChIKeyRIQVTPYPKZMGGQ-UHFFFAOYSA-N
MW450.84 g/mol
LogP4.53
Rot. Bonds4

About N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 92647835) has the molecular formula C18H15ClF4N2O3S and a molecular weight of 450.84 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID92647835
Molecular FormulaC18H15ClF4N2O3S
Molecular Weight450.84 g/mol
Exact Mass450.04
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H15ClF4N2O3S/c19-12-4-6-15(13(10-12)18(21,22)23)24-17(26)11-3-5-14(20)16(9-11)29(27,28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8H2,(H,24,26)
InChIKeyRIQVTPYPKZMGGQ-UHFFFAOYSA-N
XLogP4.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
N-(4-chloro-2-fluorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349261
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-(4-chloro-2-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9003684
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 50946761
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
4-chloro-N-(2-chloro-4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26693077
N-[(4-chlorophenyl)methyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26533312
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 92647835) is N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is RIQVTPYPKZMGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O3S/c19-12-4-6-15(13(10-12)18(21,22)23)24-17(26)11-3-5-14(20)16(9-11)29(27,28)25-7-1-2-8-25/h3-6,9-10H,1-2,7-8H2,(H,24,26).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 450.84 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 92647835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).