2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C21H21N5O3S — CID 46492378

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H21N5O3S/c1-16(19-7-9-20(10-8-19)26-15-23-14-24-26)25(2)21(27)13-30(28,29)12-18-5-3-17(11-22)4-6-18/h3-10,14-16H,12-13H2,1-2H3
InChIKeyZVOVFIDNFIQOJN-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 46492378) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID46492378
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H21N5O3S/c1-16(19-7-9-20(10-8-19)26-15-23-14-24-26)25(2)21(27)13-30(28,29)12-18-5-3-17(11-22)4-6-18/h3-10,14-16H,12-13H2,1-2H3
InChIKeyZVOVFIDNFIQOJN-UHFFFAOYSA-N
XLogP2.27
TPSA108.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 46492378) is 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is ZVOVFIDNFIQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-16(19-7-9-20(10-8-19)26-15-23-14-24-26)25(2)21(27)13-30(28,29)12-18-5-3-17(11-22)4-6-18/h3-10,14-16H,12-13H2,1-2H3.
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 46492378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).