2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

About 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100796932) has the molecular formula C22H27N5O5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name	2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID	100796932
Molecular Formula	C22H27N5O5S2
Molecular Weight	505.62 g/mol
Exact Mass	505.15
IUPAC Name	2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILES	COc1ccc(N(CC(=O)NCCSc2n[nH]c(C)n2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChI	InChI=1S/C22H27N5O5S2/c1-15-5-10-19(32-4)20(13-15)34(29,30)27(17-6-8-18(31-3)9-7-17)14-21(28)23-11-12-33-22-24-16(2)25-26-22/h5-10,13H,11-12,14H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKey	CSVILLLNQAJQOZ-UHFFFAOYSA-N
XLogP	2.54
TPSA	126.51 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100796932) is 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The canonical SMILES for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is COc1ccc(N(CC(=O)NCCSc2n[nH]c(C)n2)S(=O)(=O)c2cc(C)ccc2OC)cc1.

What is the InChIKey of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The InChIKey is CSVILLLNQAJQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S2/c1-15-5-10-19(32-4)20(13-15)34(29,30)27(17-6-8-18(31-3)9-7-17)14-21(28)23-11-12-33-22-24-16(2)25-26-22/h5-10,13H,11-12,14H2,1-4H3,(H,23,28)(H,24,25,26).

What are the key properties of 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100796932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).