2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

C12H13ClN4O5S — CID 12661535

IUPAC2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C12H13ClN4O5S/c1-16(4-5-18)23(21,22)10-3-2-8(6-9(10)13)17-12(20)15-11(19)7-14-17/h2-3,6-7,18H,4-5H2,1H3,(H,15,19,20)
InChIKeyIGDLEDNKTKUGJC-UHFFFAOYSA-N
MW360.78 g/mol
LogP-0.81
Rot. Bonds5

About 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 12661535) has the molecular formula C12H13ClN4O5S and a molecular weight of 360.78 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID12661535
Molecular FormulaC12H13ClN4O5S
Molecular Weight360.78 g/mol
Exact Mass360.03
IUPAC Name2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C12H13ClN4O5S/c1-16(4-5-18)23(21,22)10-3-2-8(6-9(10)13)17-12(20)15-11(19)7-14-17/h2-3,6-7,18H,4-5H2,1H3,(H,15,19,20)
InChIKeyIGDLEDNKTKUGJC-UHFFFAOYSA-N
XLogP-0.81
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 12661535) is 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is IGDLEDNKTKUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O5S/c1-16(4-5-18)23(21,22)10-3-2-8(6-9(10)13)17-12(20)15-11(19)7-14-17/h2-3,6-7,18H,4-5H2,1H3,(H,15,19,20).
What are the key properties of 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 360.78 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 12661535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).