cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H28N2O3S — CID 110797136

IUPACcyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C19H28N2O3S/c1-13-12-14(2)16(4)18(15(13)3)25(23,24)21-9-5-8-20(10-11-21)19(22)17-6-7-17/h12,17H,5-11H2,1-4H3
InChIKeyYLJKMVSUIKCGOH-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.55
Rot. Bonds3

About cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 110797136) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID110797136
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Namecyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1C
InChIInChI=1S/C19H28N2O3S/c1-13-12-14(2)16(4)18(15(13)3)25(23,24)21-9-5-8-20(10-11-21)19(22)17-6-7-17/h12,17H,5-11H2,1-4H3
InChIKeyYLJKMVSUIKCGOH-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
N,N-diethyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxamide
CID 34217987
(2,6-dimethylmorpholin-4-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 71830284
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409749
(4-phenylpiperidin-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39580157
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
[4-(3-methylphenyl)piperazin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24542911
cyclopropyl-[4-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797149
N-ethyl-2-[4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55567566
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 110797136) is cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1C.
What is the InChIKey of cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is YLJKMVSUIKCGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13-12-14(2)16(4)18(15(13)3)25(23,24)21-9-5-8-20(10-11-21)19(22)17-6-7-17/h12,17H,5-11H2,1-4H3.
What are the key properties of cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 364.51 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110797136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).