2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C12H15ClN6O8S3 — CID 21040375

IUPAC2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H15ClN6O8S3/c1-28(20,21)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(29(22,23)24)2-3-9(8)30(25,26)27/h2-3,6,15H,4-5H2,1H3,(H,22,23,24)(H,25,26,27)(H2,14,16,17,18,19)
InChIKeyGNUZARMSOXMKIK-UHFFFAOYSA-N
MW502.94 g/mol
LogP-0.28
Rot. Bonds9

About 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 21040375) has the molecular formula C12H15ClN6O8S3 and a molecular weight of 502.94 g/mol. Its IUPAC name is 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID21040375
Molecular FormulaC12H15ClN6O8S3
Molecular Weight502.94 g/mol
Exact Mass501.98
IUPAC Name2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H15ClN6O8S3/c1-28(20,21)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(29(22,23)24)2-3-9(8)30(25,26)27/h2-3,6,15H,4-5H2,1H3,(H,22,23,24)(H,25,26,27)(H2,14,16,17,18,19)
InChIKeyGNUZARMSOXMKIK-UHFFFAOYSA-N
XLogP-0.28
TPSA217.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 21040375) is 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CS(=O)(=O)NCCNc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is GNUZARMSOXMKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O8S3/c1-28(20,21)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(29(22,23)24)2-3-9(8)30(25,26)27/h2-3,6,15H,4-5H2,1H3,(H,22,23,24)(H,25,26,27)(H2,14,16,17,18,19).
What are the key properties of 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 502.94 g/mol, XLogP of -0.28, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 21040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).