N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22FN5O4S2 — CID 653153

IUPACN-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22FN5O4S2/c1-26-20(15-6-8-16(9-7-15)33(29,30)27-10-12-31-13-11-27)24-25-21(26)32-14-19(28)23-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyUUQUJSRSACVTDB-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.37
Rot. Bonds7

About N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653153) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653153
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC NameN-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22FN5O4S2/c1-26-20(15-6-8-16(9-7-15)33(29,30)27-10-12-31-13-11-27)24-25-21(26)32-14-19(28)23-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeyUUQUJSRSACVTDB-UHFFFAOYSA-N
XLogP2.37
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653153) is N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UUQUJSRSACVTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c1-26-20(15-6-8-16(9-7-15)33(29,30)27-10-12-31-13-11-27)24-25-21(26)32-14-19(28)23-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,28).
What are the key properties of N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).