N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide

C18H13ClF3NO3S — CID 14157400

IUPACN-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
SMILESC#CCN(C(=O)c1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C18H13ClF3NO3S/c1-3-11-23(27(25,26)16-10-6-9-15(19)12(16)2)17(24)13-7-4-5-8-14(13)18(20,21)22/h1,4-10H,11H2,2H3
InChIKeyGAPUECRJAOPEFJ-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.13
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide

N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide (PubChem CID 14157400) has the molecular formula C18H13ClF3NO3S and a molecular weight of 415.82 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
PubChem CID14157400
Molecular FormulaC18H13ClF3NO3S
Molecular Weight415.82 g/mol
Exact Mass415.03
IUPAC NameN-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
SMILESC#CCN(C(=O)c1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C18H13ClF3NO3S/c1-3-11-23(27(25,26)16-10-6-9-15(19)12(16)2)17(24)13-7-4-5-8-14(13)18(20,21)22/h1,4-10H,11H2,2H3
InChIKeyGAPUECRJAOPEFJ-UHFFFAOYSA-N
XLogP4.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
CID 52764442
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1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
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N-[(2-chlorophenyl)methyl]-N',N'-diethyl-2-(trifluoromethyl)benzohydrazide
CID 135237032
N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
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N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 41266673
N-(2-chloro-4,4-dimethylpentyl)-2-(trifluoromethyl)benzamide
CID 107156990
3-(N-acetyl-3-chloro-2-methylanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113127626
N-[2-[N-acetyl-2-(trifluoromethyl)anilino]ethyl]-2-methylbenzamide
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2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide (CID 14157400) is N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide is C#CCN(C(=O)c1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
The InChIKey is GAPUECRJAOPEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3S/c1-3-11-23(27(25,26)16-10-6-9-15(19)12(16)2)17(24)13-7-4-5-8-14(13)18(20,21)22/h1,4-10H,11H2,2H3.
What are the key properties of N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide?
N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide has a molecular weight of 415.82 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)sulfonyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 14157400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).