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

C17H23N5O4S2 — CID 4841597

IUPACN-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C17H23N5O4S2/c1-6-9-22-12(2)19-20-17(22)27-11-16(23)18-14-10-13(7-8-15(14)26-5)28(24,25)21(3)4/h6-8,10H,1,9,11H2,2-5H3,(H,18,23)
InChIKeyJYUUDOQPEINHHL-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.76
Rot. Bonds9

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

N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4841597) has the molecular formula C17H23N5O4S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4841597
Molecular FormulaC17H23N5O4S2
Molecular Weight425.54 g/mol
Exact Mass425.12
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C17H23N5O4S2/c1-6-9-22-12(2)19-20-17(22)27-11-16(23)18-14-10-13(7-8-15(14)26-5)28(24,25)21(3)4/h6-8,10H,1,9,11H2,2-5H3,(H,18,23)
InChIKeyJYUUDOQPEINHHL-UHFFFAOYSA-N
XLogP1.76
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.76
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
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 42988295
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 4848091
N-(2,5-dimethoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407621
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3592993
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4238077
2-(2,6-dichlorophenyl)sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 18777757
N-(2,5-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500571
N-(5-chloro-2-methoxyphenyl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301113
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729925
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729325
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126363043

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4841597) is N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is JYUUDOQPEINHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S2/c1-6-9-22-12(2)19-20-17(22)27-11-16(23)18-14-10-13(7-8-15(14)26-5)28(24,25)21(3)4/h6-8,10H,1,9,11H2,2-5H3,(H,18,23).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4841597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).