2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

C21H25N5O3S2 — CID 100781708

IUPAC2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)c1
InChIInChI=1S/C21H25N5O3S2/c1-16-8-9-17(2)19(12-16)31(28,29)26(13-18-6-4-3-5-7-18)14-20(27)22-10-11-30-21-23-15-24-25-21/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyVFSKCPVRRXPCSL-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.52
Rot. Bonds10

About 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (PubChem CID 100781708) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
PubChem CID100781708
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)c1
InChIInChI=1S/C21H25N5O3S2/c1-16-8-9-17(2)19(12-16)31(28,29)26(13-18-6-4-3-5-7-18)14-20(27)22-10-11-30-21-23-15-24-25-21/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyVFSKCPVRRXPCSL-UHFFFAOYSA-N
XLogP2.52
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100795071
2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 100781833
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100789741
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100794530
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100796860
2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 100781983
2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]-N-ethylacetamide
CID 100782288
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-hydroxypropyl)acetamide
CID 3979664
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100782324
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795073
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100794741
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (CID 100781708) is 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCCSc2ncn[nH]2)Cc2ccccc2)c1.
What is the InChIKey of 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The InChIKey is VFSKCPVRRXPCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-16-8-9-17(2)19(12-16)31(28,29)26(13-18-6-4-3-5-7-18)14-20(27)22-10-11-30-21-23-15-24-25-21/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide has a molecular weight of 459.60 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 100781708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).