cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone

C17H22N2O4S — CID 110806526

IUPACcyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-24(22,23)15-7-5-14(6-8-15)17(21)19-10-2-9-18(11-12-19)16(20)13-3-4-13/h5-8,13H,2-4,9-12H2,1H3
InChIKeyIBKUPQNPYBHBKP-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.17
Rot. Bonds3

About cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110806526) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110806526
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namecyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-24(22,23)15-7-5-14(6-8-15)17(21)19-10-2-9-18(11-12-19)16(20)13-3-4-13/h5-8,13H,2-4,9-12H2,1H3
InChIKeyIBKUPQNPYBHBKP-UHFFFAOYSA-N
XLogP1.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767085
N-cyclohexyl-N-methyl-4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55468843
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 56512192
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110806526) is cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone is CS(=O)(=O)c1ccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)cc1.
What is the InChIKey of cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IBKUPQNPYBHBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24(22,23)15-7-5-14(6-8-15)17(21)19-10-2-9-18(11-12-19)16(20)13-3-4-13/h5-8,13H,2-4,9-12H2,1H3.
What are the key properties of cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 350.44 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110806526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).