2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide

C16H19ClFN5O5S2 — CID 22591034

IUPAC2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H19ClFN5O5S2/c1-8(2)22(5)30(27,28)19-13(24)9-6-12(11(18)7-10(9)17)23-14(25)20(3)16(29)21(4)15(23)26/h6-8H,1-5H3,(H,19,24)
InChIKeyXQDHNZXIVKFOAR-UHFFFAOYSA-N
MW479.94 g/mol
LogP0.71
Rot. Bonds5

About 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide

2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 22591034) has the molecular formula C16H19ClFN5O5S2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide
PubChem CID22591034
Molecular FormulaC16H19ClFN5O5S2
Molecular Weight479.94 g/mol
Exact Mass479.05
IUPAC Name2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide
SMILESCC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H19ClFN5O5S2/c1-8(2)22(5)30(27,28)19-13(24)9-6-12(11(18)7-10(9)17)23-14(25)20(3)16(29)21(4)15(23)26/h6-8H,1-5H3,(H,19,24)
InChIKeyXQDHNZXIVKFOAR-UHFFFAOYSA-N
XLogP0.71
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
CID 175543996
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;2-(phosphonomethylamino)acetic acid
CID 15940255
2-chloro-4-fluoro-5-[2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 167464716
2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide
CID 175544014
[(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
[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 170040758
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
N-[4-chloro-2-fluoro-5-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]phenyl]oxirane-2-carboxamide
CID 88580218
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547597

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)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 22591034) is 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide is CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
The InChIKey is XQDHNZXIVKFOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O5S2/c1-8(2)22(5)30(27,28)19-13(24)9-6-12(11(18)7-10(9)17)23-14(25)20(3)16(29)21(4)15(23)26/h6-8H,1-5H3,(H,19,24).
What are the key properties of 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide?
2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 479.94 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 22591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).