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

C14H18ClN5O9S3 — CID 20705358

IUPAC4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C14H18ClN5O9S3/c1-9-8-10(2-3-11(9)31(23,24)25)17-14-19-12(15)18-13(20-14)16-4-6-30(21,22)7-5-29-32(26,27)28/h2-3,8H,4-7H2,1H3,(H,23,24,25)(H,26,27,28)(H2,16,17,18,19,20)
InChIKeyNLUJJUNTWVSUDU-UHFFFAOYSA-N
MW531.98 g/mol
LogP0.47
Rot. Bonds11

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

4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (PubChem CID 20705358) has the molecular formula C14H18ClN5O9S3 and a molecular weight of 531.98 g/mol. Its IUPAC name is 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
PubChem CID20705358
Molecular FormulaC14H18ClN5O9S3
Molecular Weight531.98 g/mol
Exact Mass531.00
IUPAC Name4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C14H18ClN5O9S3/c1-9-8-10(2-3-11(9)31(23,24)25)17-14-19-12(15)18-13(20-14)16-4-6-30(21,22)7-5-29-32(26,27)28/h2-3,8H,4-7H2,1H3,(H,23,24,25)(H,26,27,28)(H2,16,17,18,19,20)
InChIKeyNLUJJUNTWVSUDU-UHFFFAOYSA-N
XLogP0.47
TPSA214.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59105497
4-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-2-methylbenzenesulfonic acid
CID 21343192
2-amino-4-[[4-(2-ethylanilino)-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 101145582
4-[[4-chloro-6-[4-[2-(trioxidanylsulfanyl)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59858630
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 155077928
CID 173062816
CID 173062816
2-[6-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]naphthalen-2-yl]sulfonylethyl hydrogen sulfate
CID 89361531
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
7-[[4-chloro-6-[4-(2-sulfooxyethylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-methylnaphthalene-2-sulfonic acid
CID 142234891
2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate
CID 142234900
2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]ethyl hydrogen sulfate
CID 101054965
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (CID 20705358) is 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is Cc1cc(Nc2nc(Cl)nc(NCCS(=O)(=O)CCOS(=O)(=O)O)n2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The InChIKey is NLUJJUNTWVSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O9S3/c1-9-8-10(2-3-11(9)31(23,24)25)17-14-19-12(15)18-13(20-14)16-4-6-30(21,22)7-5-29-32(26,27)28/h2-3,8H,4-7H2,1H3,(H,23,24,25)(H,26,27,28)(H2,16,17,18,19,20).
What are the key properties of 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid has a molecular weight of 531.98 g/mol, XLogP of 0.47, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[2-(2-sulfooxyethylsulfonyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 20705358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).