N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide

C22H24N4O3S — CID 25486525

IUPACN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1
InChIInChI=1S/C22H24N4O3S/c1-30(28,29)19-8-6-7-17(15-19)22(27)23-18-12-10-16(11-13-18)21-25-24-20-9-4-2-3-5-14-26(20)21/h6-8,10-13,15H,2-5,9,14H2,1H3,(H,23,27)
InChIKeyXWJDJXCCODHVPQ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.72
Rot. Bonds4

About N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide

N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide (PubChem CID 25486525) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
PubChem CID25486525
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1
InChIInChI=1S/C22H24N4O3S/c1-30(28,29)19-8-6-7-17(15-19)22(27)23-18-12-10-16(11-13-18)21-25-24-20-9-4-2-3-5-14-26(20)21/h6-8,10-13,15H,2-5,9,14H2,1H3,(H,23,27)
InChIKeyXWJDJXCCODHVPQ-UHFFFAOYSA-N
XLogP3.72
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773
3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753
3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8778195
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18283060
2,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]quinoxaline-6-carboxamide
CID 9170999
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 26896311
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
(2R)-2-methyl-1-methylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 41188862
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide (CID 25486525) is N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1.
What is the InChIKey of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide?
The InChIKey is XWJDJXCCODHVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-30(28,29)19-8-6-7-17(15-19)22(27)23-18-12-10-16(11-13-18)21-25-24-20-9-4-2-3-5-14-26(20)21/h6-8,10-13,15H,2-5,9,14H2,1H3,(H,23,27).
What are the key properties of N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide?
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide has a molecular weight of 424.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 25486525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).