2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C19H27N5O3S2 — CID 100794918

IUPAC2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C19H27N5O3S2/c1-29(26,27)24(16-10-6-3-7-11-16)14-17(25)20-12-13-28-19-21-18(22-23-19)15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyRLNNPROFXDNFMN-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.27
Rot. Bonds9

About 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100794918) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100794918
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC Name2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C19H27N5O3S2/c1-29(26,27)24(16-10-6-3-7-11-16)14-17(25)20-12-13-28-19-21-18(22-23-19)15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyRLNNPROFXDNFMN-UHFFFAOYSA-N
XLogP2.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.27
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-[benzenesulfonyl(cyclohexyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789838
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795005
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 133255226
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
N-cyclooctyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5019410
N-cycloheptyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3906065
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791310
1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159576

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100794918) is 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is RLNNPROFXDNFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-29(26,27)24(16-10-6-3-7-11-16)14-17(25)20-12-13-28-19-21-18(22-23-19)15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100794918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).