(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane

C20H23ClN6O2S — CID 158044742

IUPAC(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)Nc2nc(N)nc(Cl)n2)cc1.S
InChIInChI=1S/C20H21ClN6O2.H2S/c1-27(14-8-10-15(29-2)11-9-14)17(28)16(12-13-6-4-3-5-7-13)23-20-25-18(21)24-19(22)26-20;/h3-11,16H,12H2,1-2H3,(H3,22,23,24,25,26);1H2/t16-;/m0./s1
InChIKeyFITULLWCJXCKDF-NTISSMGPSA-N
MW446.96 g/mol
LogP2.91
Rot. Bonds7

About (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane

(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane (PubChem CID 158044742) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane
PubChem CID158044742
Molecular FormulaC20H23ClN6O2S
Molecular Weight446.96 g/mol
Exact Mass446.13
IUPAC Name(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)Nc2nc(N)nc(Cl)n2)cc1.S
InChIInChI=1S/C20H21ClN6O2.H2S/c1-27(14-8-10-15(29-2)11-9-14)17(28)16(12-13-6-4-3-5-7-13)23-20-25-18(21)24-19(22)26-20;/h3-11,16H,12H2,1-2H3,(H3,22,23,24,25,26);1H2/t16-;/m0./s1
InChIKeyFITULLWCJXCKDF-NTISSMGPSA-N
XLogP2.91
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane?
The IUPAC name of (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane (CID 158044742) is (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane.
What is the SMILES notation for (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane?
The canonical SMILES for (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)Nc2nc(N)nc(Cl)n2)cc1.S.
What is the InChIKey of (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane?
The InChIKey is FITULLWCJXCKDF-NTISSMGPSA-N. The full InChI is InChI=1S/C20H21ClN6O2.H2S/c1-27(14-8-10-15(29-2)11-9-14)17(28)16(12-13-6-4-3-5-7-13)23-20-25-18(21)24-19(22)26-20;/h3-11,16H,12H2,1-2H3,(H3,22,23,24,25,26);1H2/t16-;/m0./s1.
What are the key properties of (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane?
(2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane has a molecular weight of 446.96 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;sulfane is sourced from PubChem (CID 158044742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).