2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide

C20H18ClFN4O3S — CID 175544014

IUPAC2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C20H18ClFN4O3S/c1-4-11-5-7-12(8-6-11)23-17(27)13-9-16(15(22)10-14(13)21)26-18(28)24(2)20(30)25(3)19(26)29/h5-10H,4H2,1-3H3,(H,23,27)
InChIKeyUTAKVEAEDKLPHP-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.21
Rot. Bonds4

About 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide

2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide (PubChem CID 175544014) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide
PubChem CID175544014
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)cc1
InChIInChI=1S/C20H18ClFN4O3S/c1-4-11-5-7-12(8-6-11)23-17(27)13-9-16(15(22)10-14(13)21)26-18(28)24(2)20(30)25(3)19(26)29/h5-10H,4H2,1-3H3,(H,23,27)
InChIKeyUTAKVEAEDKLPHP-UHFFFAOYSA-N
XLogP3.21
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
2,4-dichloro-N-(4-ethylphenyl)-5-fluorobenzamide
CID 27667437
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
2-chloro-4,5-difluoro-N-(4-propylphenyl)benzamide
CID 26178128
2-chloro-4,5-difluoro-N-(6-oxo-1-propyl-3-pyridinyl)benzamide
CID 52658974
[(2S)-1-(2-chloroethoxy)-1-oxopropan-2-yl] 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 166915864
2-chloro-4,5-difluoro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 35364807
2-chloro-N-(4-ethylphenyl)-5-fluoropyridine-3-carboxamide
CID 103891458
2,4-dichloro-N-(4-ethylphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 71903942
5-chloro-N-(4-ethylphenyl)-2-(methylamino)pyridine-4-carboxamide
CID 114921935
2-amino-4-chloro-N-(4-ethylphenyl)benzamide
CID 28605488
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The IUPAC name of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide (CID 175544014) is 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The canonical SMILES for 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide is CCc1ccc(NC(=O)c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide?
The InChIKey is UTAKVEAEDKLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c1-4-11-5-7-12(8-6-11)23-17(27)13-9-16(15(22)10-14(13)21)26-18(28)24(2)20(30)25(3)19(26)29/h5-10H,4H2,1-3H3,(H,23,27).
What are the key properties of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide?
2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide has a molecular weight of 448.91 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide is sourced from PubChem (CID 175544014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).