2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C21H27N7O9S3 — CID 101145582

IUPAC2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCCc1ccccc1Nc1nc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C21H27N7O9S3/c1-2-14-5-3-4-6-17(14)25-21-27-19(23-9-11-38(29,30)12-10-37-40(34,35)36)26-20(28-21)24-15-7-8-18(16(22)13-15)39(31,32)33/h3-8,13H,2,9-12,22H2,1H3,(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27,28)
InChIKeyWSLUSNSSJWLJCB-UHFFFAOYSA-N
MW617.69 g/mol
LogP1.40
Rot. Bonds14

About 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 101145582) has the molecular formula C21H27N7O9S3 and a molecular weight of 617.69 g/mol. Its IUPAC name is 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID101145582
Molecular FormulaC21H27N7O9S3
Molecular Weight617.69 g/mol
Exact Mass617.10
IUPAC Name2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCCc1ccccc1Nc1nc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
InChIInChI=1S/C21H27N7O9S3/c1-2-14-5-3-4-6-17(14)25-21-27-19(23-9-11-38(29,30)12-10-37-40(34,35)36)26-20(28-21)24-15-7-8-18(16(22)13-15)39(31,32)33/h3-8,13H,2,9-12,22H2,1H3,(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27,28)
InChIKeyWSLUSNSSJWLJCB-UHFFFAOYSA-N
XLogP1.40
TPSA252.89 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 20705358
2-amino-4-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 20645251
2-amino-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847223
2-[[4-[4-[[4,6-bis(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 21351836
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57111952
2-amino-4-[[4-chloro-6-[N-[2-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]ethyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59847348
2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
CID 160821554
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267
2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 165363216
2-amino-4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59668426
2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59172515

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 101145582) is 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCc1ccccc1Nc1nc(NCCS(=O)(=O)CCOS(=O)(=O)O)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.
What is the InChIKey of 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is WSLUSNSSJWLJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O9S3/c1-2-14-5-3-4-6-17(14)25-21-27-19(23-9-11-38(29,30)12-10-37-40(34,35)36)26-20(28-21)24-15-7-8-18(16(22)13-15)39(31,32)33/h3-8,13H,2,9-12,22H2,1H3,(H,31,32,33)(H,34,35,36)(H3,23,24,25,26,27,28).
What are the key properties of 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 617.69 g/mol, XLogP of 1.40, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 101145582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).