3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

C18H26N6O7S2 — CID 123193521

IUPAC3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc(CCCNS(C)(=O)=O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C18H26N6O7S2/c1-3-24(12-10-16(25)26)18-22-15(5-4-11-19-32(2,27)28)21-17(23-18)20-13-6-8-14(9-7-13)33(29,30)31/h6-9,19H,3-5,10-12H2,1-2H3,(H,25,26)(H,29,30,31)(H,20,21,22,23)
InChIKeyHUBLFLCCFWGGQJ-UHFFFAOYSA-N
MW502.58 g/mol
LogP0.64
Rot. Bonds13

About 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 123193521) has the molecular formula C18H26N6O7S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID123193521
Molecular FormulaC18H26N6O7S2
Molecular Weight502.58 g/mol
Exact Mass502.13
IUPAC Name3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc(CCCNS(C)(=O)=O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
InChIInChI=1S/C18H26N6O7S2/c1-3-24(12-10-16(25)26)18-22-15(5-4-11-19-32(2,27)28)21-17(23-18)20-13-6-8-14(9-7-13)33(29,30)31/h6-9,19H,3-5,10-12H2,1-2H3,(H,25,26)(H,29,30,31)(H,20,21,22,23)
InChIKeyHUBLFLCCFWGGQJ-UHFFFAOYSA-N
XLogP0.64
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-butyl-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]-ethylamino]propanoic acid
CID 158022567
5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 139596275
4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90979545
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
2-[[4-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 15508670
2-[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]-1-phenylethanone
CID 3624588
4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
CID 143050820
4-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethyl-methylamino]-1,3,5-triazin-2-yl]amino]benzoic acid;meitnerium;hydrate
CID 159737265
2-[[4-[bis(2-methoxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-iodobenzoic acid
CID 58852438
2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 142971888
2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
CID 58308976
2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 159311696

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 123193521) is 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is CCN(CCC(=O)O)c1nc(CCCNS(C)(=O)=O)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.
What is the InChIKey of 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is HUBLFLCCFWGGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O7S2/c1-3-24(12-10-16(25)26)18-22-15(5-4-11-19-32(2,27)28)21-17(23-18)20-13-6-8-14(9-7-13)33(29,30)31/h6-9,19H,3-5,10-12H2,1-2H3,(H,25,26)(H,29,30,31)(H,20,21,22,23).
What are the key properties of 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 502.58 g/mol, XLogP of 0.64, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[3-(methanesulfonamido)propyl]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 123193521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).