3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

C14H21N7O9S3 — CID 59664367

IUPAC3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCO)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1
InChIInChI=1S/C14H21N7O9S3/c1-32(25,26)17-5-4-15-12-19-13(16-6-7-22)21-14(20-12)18-10-8-9(33(27,28)29)2-3-11(10)30-31(23)24/h2-3,8,17,22H,4-7H2,1H3,(H,23,24)(H,27,28,29)(H3,15,16,18,19,20,21)
InChIKeySBHHZDZPZBEAAZ-UHFFFAOYSA-N
MW527.56 g/mol
LogP-1.26
Rot. Bonds13

About 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid

3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (PubChem CID 59664367) has the molecular formula C14H21N7O9S3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
PubChem CID59664367
Molecular FormulaC14H21N7O9S3
Molecular Weight527.56 g/mol
Exact Mass527.06
IUPAC Name3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(NCCO)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1
InChIInChI=1S/C14H21N7O9S3/c1-32(25,26)17-5-4-15-12-19-13(16-6-7-22)21-14(20-12)18-10-8-9(33(27,28)29)2-3-11(10)30-31(23)24/h2-3,8,17,22H,4-7H2,1H3,(H,23,24)(H,27,28,29)(H3,15,16,18,19,20,21)
InChIKeySBHHZDZPZBEAAZ-UHFFFAOYSA-N
XLogP-1.26
TPSA242.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 5-1.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The IUPAC name of 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (CID 59664367) is 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.
What is the SMILES notation for 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The canonical SMILES for 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is CS(=O)(=O)NCCNc1nc(NCCO)nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)n1.
What is the InChIKey of 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The InChIKey is SBHHZDZPZBEAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O9S3/c1-32(25,26)17-5-4-15-12-19-13(16-6-7-22)21-14(20-12)18-10-8-9(33(27,28)29)2-3-11(10)30-31(23)24/h2-3,8,17,22H,4-7H2,1H3,(H,23,24)(H,27,28,29)(H3,15,16,18,19,20,21).
What are the key properties of 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid has a molecular weight of 527.56 g/mol, XLogP of -1.26, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is sourced from PubChem (CID 59664367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).