2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide

C18H19ClN6O3S2 — CID 5042765

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C18H19ClN6O3S2/c1-2-25(12-6-4-3-5-7-12)30(27,28)13-8-9-14(19)15(10-13)21-16(26)11-29-18-22-17(20)23-24-18/h3-10H,2,11H2,1H3,(H,21,26)(H3,20,22,23,24)
InChIKeyXXMCYGFGLLGZMU-UHFFFAOYSA-N
MW466.98 g/mol
LogP2.99
Rot. Bonds8

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide (PubChem CID 5042765) has the molecular formula C18H19ClN6O3S2 and a molecular weight of 466.98 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
PubChem CID5042765
Molecular FormulaC18H19ClN6O3S2
Molecular Weight466.98 g/mol
Exact Mass466.06
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1
InChIInChI=1S/C18H19ClN6O3S2/c1-2-25(12-6-4-3-5-7-12)30(27,28)13-8-9-14(19)15(10-13)21-16(26)11-29-18-22-17(20)23-24-18/h3-10H,2,11H2,1H3,(H,21,26)(H3,20,22,23,24)
InChIKeyXXMCYGFGLLGZMU-UHFFFAOYSA-N
XLogP2.99
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.98
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide (CID 5042765) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is XXMCYGFGLLGZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3S2/c1-2-25(12-6-4-3-5-7-12)30(27,28)13-8-9-14(19)15(10-13)21-16(26)11-29-18-22-17(20)23-24-18/h3-10H,2,11H2,1H3,(H,21,26)(H3,20,22,23,24).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 466.98 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 5042765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).