N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H25N5O3S2 — CID 17136419

IUPACN-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H25N5O3S2/c1-6-11-23-13(2)20-21-17(23)27-12-16(24)19-14-7-9-15(10-8-14)28(25,26)22-18(3,4)5/h6-10,22H,1,11-12H2,2-5H3,(H,19,24)
InChIKeyPENWEYKFYAODDV-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.58
Rot. Bonds8

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

N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17136419) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17136419
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC NameN-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H25N5O3S2/c1-6-11-23-13(2)20-21-17(23)27-12-16(24)19-14-7-9-15(10-8-14)28(25,26)22-18(3,4)5/h6-10,22H,1,11-12H2,2-5H3,(H,19,24)
InChIKeyPENWEYKFYAODDV-UHFFFAOYSA-N
XLogP2.58
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butan-2-ylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136364
N-(4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112784330
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 46606542
2,2-dimethyl-N-[4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 51174112
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2971707
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 23407634
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42382696
N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4035499
N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29311141
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30069653

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17136419) is N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PENWEYKFYAODDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-6-11-23-13(2)20-21-17(23)27-12-16(24)19-14-7-9-15(10-8-14)28(25,26)22-18(3,4)5/h6-10,22H,1,11-12H2,2-5H3,(H,19,24).
What are the key properties of N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfamoyl)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17136419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).