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

C12H13ClN6O8S3 — CID 21043221

IUPAC2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NC1CN1c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H13ClN6O8S3/c1-28(20,21)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(29(22,23)24)2-3-8(7)30(25,26)27/h2-4,9,18H,5H2,1H3,(H,22,23,24)(H,25,26,27)(H,14,15,16,17)
InChIKeyLIINSRGKXKXQJL-UHFFFAOYSA-N
MW500.92 g/mol
LogP-0.54
Rot. Bonds7

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

2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 21043221) has the molecular formula C12H13ClN6O8S3 and a molecular weight of 500.92 g/mol. Its IUPAC name is 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID21043221
Molecular FormulaC12H13ClN6O8S3
Molecular Weight500.92 g/mol
Exact Mass499.96
IUPAC Name2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCS(=O)(=O)NC1CN1c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H13ClN6O8S3/c1-28(20,21)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(29(22,23)24)2-3-8(7)30(25,26)27/h2-4,9,18H,5H2,1H3,(H,22,23,24)(H,25,26,27)(H,14,15,16,17)
InChIKeyLIINSRGKXKXQJL-UHFFFAOYSA-N
XLogP-0.54
TPSA208.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 21043221) is 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CS(=O)(=O)NC1CN1c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is LIINSRGKXKXQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O8S3/c1-28(20,21)18-9-5-19(9)12-16-10(13)15-11(17-12)14-7-4-6(29(22,23)24)2-3-8(7)30(25,26)27/h2-4,9,18H,5H2,1H3,(H,22,23,24)(H,25,26,27)(H,14,15,16,17).
What are the key properties of 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 500.92 g/mol, XLogP of -0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-[2-(methanesulfonamido)aziridin-1-yl]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 21043221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).