(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

C18H22ClFN4O5S — CID 175547597

IUPAC(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCCC(C)NOC(=O)C(C)Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H22ClFN4O5S/c1-6-9(2)21-29-15(25)10(3)28-14-8-13(12(20)7-11(14)19)24-16(26)22(4)18(30)23(5)17(24)27/h7-10,21H,6H2,1-5H3
InChIKeyBDOXDDFJMQNLFK-UHFFFAOYSA-N
MW460.92 g/mol
LogP2.01
Rot. Bonds7

About (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (PubChem CID 175547597) has the molecular formula C18H22ClFN4O5S and a molecular weight of 460.92 g/mol. Its IUPAC name is (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Name(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
PubChem CID175547597
Molecular FormulaC18H22ClFN4O5S
Molecular Weight460.92 g/mol
Exact Mass460.10
IUPAC Name(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCCC(C)NOC(=O)C(C)Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H22ClFN4O5S/c1-6-9(2)21-29-15(25)10(3)28-14-8-13(12(20)7-11(14)19)24-16(26)22(4)18(30)23(5)17(24)27/h7-10,21H,6H2,1-5H3
InChIKeyBDOXDDFJMQNLFK-UHFFFAOYSA-N
XLogP2.01
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate with MolForge

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Related Compounds

(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547621
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
[(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
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
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
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
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-N-(4-ethylphenyl)-4-fluorobenzamide
CID 175544014
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
CID 87344138
methyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759673

Frequently Asked Questions

What is the IUPAC name of (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The IUPAC name of (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) is (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.
What is the SMILES notation for (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The canonical SMILES for (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is CCC(C)NOC(=O)C(C)Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The InChIKey is BDOXDDFJMQNLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O5S/c1-6-9(2)21-29-15(25)10(3)28-14-8-13(12(20)7-11(14)19)24-16(26)22(4)18(30)23(5)17(24)27/h7-10,21H,6H2,1-5H3.
What are the key properties of (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate has a molecular weight of 460.92 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is sourced from PubChem (CID 175547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).