2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide

C21H29N5O4S2 — CID 42988295

IUPAC2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)nnc1C1CC1
InChIInChI=1S/C21H29N5O4S2/c1-5-12-26-20(15-8-9-15)23-24-21(26)31-14-19(27)22-17-13-16(10-11-18(17)30-4)32(28,29)25(6-2)7-3/h5,10-11,13,15H,1,6-9,12,14H2,2-4H3,(H,22,27)
InChIKeyTZUWHIKDHKNWJJ-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.11
Rot. Bonds12

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide (PubChem CID 42988295) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
PubChem CID42988295
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC Name2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)nnc1C1CC1
InChIInChI=1S/C21H29N5O4S2/c1-5-12-26-20(15-8-9-15)23-24-21(26)31-14-19(27)22-17-13-16(10-11-18(17)30-4)32(28,29)25(6-2)7-3/h5,10-11,13,15H,1,6-9,12,14H2,2-4H3,(H,22,27)
InChIKeyTZUWHIKDHKNWJJ-UHFFFAOYSA-N
XLogP3.11
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 4851654
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4841597
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-methylsulfanylacetamide
CID 17407665
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-phenylsulfanylacetamide
CID 2914927
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16502676
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 42983279
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 4793905
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407621
N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29311141

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide (CID 42988295) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide?
The InChIKey is TZUWHIKDHKNWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-5-12-26-20(15-8-9-15)23-24-21(26)31-14-19(27)22-17-13-16(10-11-18(17)30-4)32(28,29)25(6-2)7-3/h5,10-11,13,15H,1,6-9,12,14H2,2-4H3,(H,22,27).
What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide?
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide is sourced from PubChem (CID 42988295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).