2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid

C18H25N5O9S3 — CID 159641898

IUPAC2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NCCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C18H25N5O9S3/c1-33(24,25)19-6-2-3-16-20-17(22-18(21-16)23-7-9-32-10-8-23)12-13-11-14(34(26,27)28)4-5-15(13)35(29,30)31/h4-5,11,19H,2-3,6-10,12H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyHQKQVWZCXVTKAA-UHFFFAOYSA-N
MW551.63 g/mol
LogP-0.73
Rot. Bonds10

About 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid

2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid (PubChem CID 159641898) has the molecular formula C18H25N5O9S3 and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid
PubChem CID159641898
Molecular FormulaC18H25N5O9S3
Molecular Weight551.63 g/mol
Exact Mass551.08
IUPAC Name2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NCCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N2CCOCC2)n1
InChIInChI=1S/C18H25N5O9S3/c1-33(24,25)19-6-2-3-16-20-17(22-18(21-16)23-7-9-32-10-8-23)12-13-11-14(34(26,27)28)4-5-15(13)35(29,30)31/h4-5,11,19H,2-3,6-10,12H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKeyHQKQVWZCXVTKAA-UHFFFAOYSA-N
XLogP-0.73
TPSA206.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(ethylamino)-6-propyl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid;sulfur trioxide
CID 159369200
N-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]phenyl]acetamide
CID 71084700
4-chloro-2-[2-(methanesulfonamido)ethyl]benzenesulfonic acid
CID 54148909
2-ethylbenzene-1,4-disulfonic acid
CID 57045221
4-ethyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890979
sodium;2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid;hydride
CID 173393010
CID 173063284
CID 173063284
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636
5-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-prop-1-enyl]benzenesulfonic acid
CID 58661566
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 118052310
4-fluoro-N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-2-methylbenzenesulfonamide
CID 121137821
4-bromo-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890996

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid (CID 159641898) is 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid is CS(=O)(=O)NCCCc1nc(Cc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid?
The InChIKey is HQKQVWZCXVTKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O9S3/c1-33(24,25)19-6-2-3-16-20-17(22-18(21-16)23-7-9-32-10-8-23)12-13-11-14(34(26,27)28)4-5-15(13)35(29,30)31/h4-5,11,19H,2-3,6-10,12H2,1H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid?
2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid has a molecular weight of 551.63 g/mol, XLogP of -0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(methanesulfonamido)propyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 159641898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).