3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

C24H28Cl2N12O13S5 — CID 58340294

IUPAC3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
SMILESC=C(CNc1nc(Cl)nc(NCCNS(=O)(=O)CS(=O)(=O)NCCNc2nc(Cl)nc(Nc3cc4ccc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)n2)n1)S(=O)(=O)O
InChIInChI=1S/C24H28Cl2N12O13S5/c1-13(54(43,44)45)11-29-23-35-19(25)33-21(37-23)27-4-6-30-52(39,40)12-53(41,42)31-7-5-28-22-34-20(26)36-24(38-22)32-17-9-14-2-3-16(55(46,47)48)8-15(14)10-18(17)56(49,50)51/h2-3,8-10,30-31H,1,4-7,11-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,27,29,33,35,37)(H2,28,32,34,36,38)
InChIKeySCZSSVOZJSDXOA-UHFFFAOYSA-N
MW923.80 g/mol
LogP-0.11
Rot. Bonds20

About 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (PubChem CID 58340294) has the molecular formula C24H28Cl2N12O13S5 and a molecular weight of 923.80 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
PubChem CID58340294
Molecular FormulaC24H28Cl2N12O13S5
Molecular Weight923.80 g/mol
Exact Mass921.99
IUPAC Name3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
SMILESC=C(CNc1nc(Cl)nc(NCCNS(=O)(=O)CS(=O)(=O)NCCNc2nc(Cl)nc(Nc3cc4ccc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)n2)n1)S(=O)(=O)O
InChIInChI=1S/C24H28Cl2N12O13S5/c1-13(54(43,44)45)11-29-23-35-19(25)33-21(37-23)27-4-6-30-52(39,40)12-53(41,42)31-7-5-28-22-34-20(26)36-24(38-22)32-17-9-14-2-3-16(55(46,47)48)8-15(14)10-18(17)56(49,50)51/h2-3,8-10,30-31H,1,4-7,11-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,27,29,33,35,37)(H2,28,32,34,36,38)
InChIKeySCZSSVOZJSDXOA-UHFFFAOYSA-N
XLogP-0.11
TPSA380.91 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.80
LogP ≤ 5-0.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
CID 44551130
naphthalene-2,3,6-trisulfonic acid
CID 42609669
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89260193
2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59172515
2-[1-hydroperoxyethenyl-[4-[2-(methanesulfonamido)ethylamino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]acetic acid
CID 58925111
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
N-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]methanesulfonamide
CID 62870440
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
CID 21343186

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (CID 58340294) is 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is C=C(CNc1nc(Cl)nc(NCCNS(=O)(=O)CS(=O)(=O)NCCNc2nc(Cl)nc(Nc3cc4ccc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)n2)n1)S(=O)(=O)O.
What is the InChIKey of 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?
The InChIKey is SCZSSVOZJSDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N12O13S5/c1-13(54(43,44)45)11-29-23-35-19(25)33-21(37-23)27-4-6-30-52(39,40)12-53(41,42)31-7-5-28-22-34-20(26)36-24(38-22)32-17-9-14-2-3-16(55(46,47)48)8-15(14)10-18(17)56(49,50)51/h2-3,8-10,30-31H,1,4-7,11-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,27,29,33,35,37)(H2,28,32,34,36,38).
What are the key properties of 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?
3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid has a molecular weight of 923.80 g/mol, XLogP of -0.11, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[2-[2-[[4-chloro-6-(2-sulfoprop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethylsulfamoylmethylsulfonylamino]ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 58340294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).