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

C20H21ClN6O4S — CID 24562672

IUPAC[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H21ClN6O4S/c1-12-3-9-16(10-4-12)32(29,30)27-13(2)18(28)31-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13,27H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1
InChIKeyLQMXRKRRIQEXLX-ZDUSSCGKSA-N
MW476.95 g/mol
LogP2.57
Rot. Bonds8

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

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 24562672) has the molecular formula C20H21ClN6O4S and a molecular weight of 476.95 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID24562672
Molecular FormulaC20H21ClN6O4S
Molecular Weight476.95 g/mol
Exact Mass476.10
IUPAC Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H21ClN6O4S/c1-12-3-9-16(10-4-12)32(29,30)27-13(2)18(28)31-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13,27H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1
InChIKeyLQMXRKRRIQEXLX-ZDUSSCGKSA-N
XLogP2.57
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 27248834
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 86877086
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
pyridin-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55941598
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 42902975
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 24562672) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is LQMXRKRRIQEXLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN6O4S/c1-12-3-9-16(10-4-12)32(29,30)27-13(2)18(28)31-11-17-24-19(22)26-20(25-17)23-15-7-5-14(21)6-8-15/h3-10,13,27H,11H2,1-2H3,(H3,22,23,24,25,26)/t13-/m0/s1.
What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 476.95 g/mol, XLogP of 2.57, 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-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).