4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide

C21H22N4O3S — CID 146148764

IUPAC4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCCc1nc(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)n[nH]1
InChIInChI=1S/C21H22N4O3S/c1-2-19-23-20(25-24-19)17-5-3-4-6-18(17)22-21(26)15-9-11-16(12-10-15)29(27,28)13-14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKCBQEUHHKUHRNF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.47
Rot. Bonds7

About 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide

4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide (PubChem CID 146148764) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
PubChem CID146148764
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCCc1nc(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)n[nH]1
InChIInChI=1S/C21H22N4O3S/c1-2-19-23-20(25-24-19)17-5-3-4-6-18(17)22-21(26)15-9-11-16(12-10-15)29(27,28)13-14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyKCBQEUHHKUHRNF-UHFFFAOYSA-N
XLogP3.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The IUPAC name of 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide (CID 146148764) is 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The canonical SMILES for 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide is CCc1nc(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)CC3CC3)cc2)n[nH]1.
What is the InChIKey of 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
The InChIKey is KCBQEUHHKUHRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-19-23-20(25-24-19)17-5-3-4-6-18(17)22-21(26)15-9-11-16(12-10-15)29(27,28)13-14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide?
4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide has a molecular weight of 410.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylsulfonyl)-N-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 146148764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).