azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

C19H28N2O3S — CID 2344798

IUPACazepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O3S/c1-16-9-10-17(25(23,24)21-13-7-4-8-14-21)15-18(16)19(22)20-11-5-2-3-6-12-20/h9-10,15H,2-8,11-14H2,1H3
InChIKeyVFOXRHMGXNRGCM-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.19
Rot. Bonds3

About azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 2344798) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID2344798
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Nameazepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O3S/c1-16-9-10-17(25(23,24)21-13-7-4-8-14-21)15-18(16)19(22)20-11-5-2-3-6-12-20/h9-10,15H,2-8,11-14H2,1H3
InChIKeyVFOXRHMGXNRGCM-UHFFFAOYSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-pyrrolidin-1-ylmethanone
CID 32615367

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (CID 2344798) is azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is VFOXRHMGXNRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-16-9-10-17(25(23,24)21-13-7-4-8-14-21)15-18(16)19(22)20-11-5-2-3-6-12-20/h9-10,15H,2-8,11-14H2,1H3.
What are the key properties of azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 364.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).