5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide

C21H30N2O3S — CID 53281767

IUPAC5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C21H30N2O3S/c1-15-6-9-18(27(25,26)23-10-4-2-3-5-11-23)14-19(15)21(24)22-20-13-16-7-8-17(20)12-16/h6,9,14,16-17,20H,2-5,7-8,10-13H2,1H3,(H,22,24)
InChIKeyTWTMHZCNJOKVOV-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.48
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide (PubChem CID 53281767) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide
PubChem CID53281767
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1CC2CCC1C2
InChIInChI=1S/C21H30N2O3S/c1-15-6-9-18(27(25,26)23-10-4-2-3-5-11-23)14-19(15)21(24)22-20-13-16-7-8-17(20)12-16/h6,9,14,16-17,20H,2-5,7-8,10-13H2,1H3,(H,22,24)
InChIKeyTWTMHZCNJOKVOV-UHFFFAOYSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide with MolForge

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Related Compounds

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
cis-(1R,3S)-3-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677581
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 125144986
N-(1-adamantyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 7732546
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
2-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 32542953
N-cyclohexyl-2-methyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 7376460
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810865
2-methyl-5-piperidin-1-ylsulfonyl-N-(1,2,4-triazol-4-yl)benzamide
CID 2344795

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide (CID 53281767) is 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NC1CC2CCC1C2.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide?
The InChIKey is TWTMHZCNJOKVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-15-6-9-18(27(25,26)23-10-4-2-3-5-11-23)14-19(15)21(24)22-20-13-16-7-8-17(20)12-16/h6,9,14,16-17,20H,2-5,7-8,10-13H2,1H3,(H,22,24).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide has a molecular weight of 390.55 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(2-bicyclo[2.2.1]heptanyl)-2-methylbenzamide is sourced from PubChem (CID 53281767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).