N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide

C18H13ClF3NO3S — CID 27545952

IUPACN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H13ClF3NO3S/c19-14-4-6-15(7-5-14)23(16-8-9-27(25,26)11-16)17(24)12-2-1-3-13(10-12)18(20,21)22/h1-10,16H,11H2/t16-/m0/s1
InChIKeyIAHAVKPJYVQVQQ-INIZCTEOSA-N
MW415.82 g/mol
LogP4.32
Rot. Bonds3

About N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 27545952) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID27545952
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C18H13ClF3NO3S/c19-14-4-6-15(7-5-14)23(16-8-9-27(25,26)11-16)17(24)12-2-1-3-13(10-12)18(20,21)22/h1-10,16H,11H2/t16-/m0/s1
InChIKeyIAHAVKPJYVQVQQ-INIZCTEOSA-N
XLogP4.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 44826572
3-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-fluorophenyl)benzamide
CID 7152304
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzamide
CID 43954658
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4-dimethylbenzamide
CID 2981379
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluorobenzamide
CID 40505446
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277
4-tert-butyl-N-(3-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954685
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiophene-2-carboxamide
CID 2982560
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 40505382
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-fluoro-N-(4-methoxyphenyl)benzamide
CID 40505789

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide (CID 27545952) is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IAHAVKPJYVQVQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c19-14-4-6-15(7-5-14)23(16-8-9-27(25,26)11-16)17(24)12-2-1-3-13(10-12)18(20,21)22/h1-10,16H,11H2/t16-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide?
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 415.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 27545952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).