[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H18ClFN6O4S — CID 27248834

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN6O4S/c1-11(27-32(29,30)15-8-2-12(20)3-9-15)17(28)31-10-16-24-18(22)26-19(25-16)23-14-6-4-13(21)5-7-14/h2-9,11,27H,10H2,1H3,(H3,22,23,24,25,26)/t11-/m0/s1
InChIKeyWTRSOMYGEJAFKV-NSHDSACASA-N
MW480.91 g/mol
LogP2.40
Rot. Bonds8

About [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 27248834) has the molecular formula C19H18ClFN6O4S and a molecular weight of 480.91 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID27248834
Molecular FormulaC19H18ClFN6O4S
Molecular Weight480.91 g/mol
Exact Mass480.08
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18ClFN6O4S/c1-11(27-32(29,30)15-8-2-12(20)3-9-15)17(28)31-10-16-24-18(22)26-19(25-16)23-14-6-4-13(21)5-7-14/h2-9,11,27H,10H2,1H3,(H3,22,23,24,25,26)/t11-/m0/s1
InChIKeyWTRSOMYGEJAFKV-NSHDSACASA-N
XLogP2.40
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24562672
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405
naphthalen-1-ylmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936257
pyridin-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55941598
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-phenylpropanamide
CID 55506651
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 27248834) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is WTRSOMYGEJAFKV-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN6O4S/c1-11(27-32(29,30)15-8-2-12(20)3-9-15)17(28)31-10-16-24-18(22)26-19(25-16)23-14-6-4-13(21)5-7-14/h2-9,11,27H,10H2,1H3,(H3,22,23,24,25,26)/t11-/m0/s1.
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 480.91 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 27248834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).