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

C22H35N3O5S2 — CID 24667244

IUPAC(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)c1C
InChIInChI=1S/C22H35N3O5S2/c1-16-15-17(2)19(4)21(18(16)3)32(29,30)25-11-7-20(8-12-25)22(26)23-9-6-10-24(14-13-23)31(5,27)28/h15,20H,6-14H2,1-5H3
InChIKeyTZZLNHYTOXUNNK-UHFFFAOYSA-N
MW485.67 g/mol
LogP1.81
Rot. Bonds4

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

(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 24667244) has the molecular formula C22H35N3O5S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID24667244
Molecular FormulaC22H35N3O5S2
Molecular Weight485.67 g/mol
Exact Mass485.20
IUPAC Name(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)c1C
InChIInChI=1S/C22H35N3O5S2/c1-16-15-17(2)19(4)21(18(16)3)32(29,30)25-11-7-20(8-12-25)22(26)23-9-6-10-24(14-13-23)31(5,27)28/h15,20H,6-14H2,1-5H3
InChIKeyTZZLNHYTOXUNNK-UHFFFAOYSA-N
XLogP1.81
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
N,N-diethyl-4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxamide
CID 34217987
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
(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
[4-(3-methylphenyl)piperazin-1-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24542911
N-ethyl-2-[4-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55567566
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone (CID 24667244) is (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)c1C.
What is the InChIKey of (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is TZZLNHYTOXUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S2/c1-16-15-17(2)19(4)21(18(16)3)32(29,30)25-11-7-20(8-12-25)22(26)23-9-6-10-24(14-13-23)31(5,27)28/h15,20H,6-14H2,1-5H3.
What are the key properties of (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone?
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 485.67 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 24667244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).