[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C27H37N3O3S — CID 38992038

IUPAC[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccccc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H37N3O3S/c1-21-9-10-26(23(3)19-21)34(32,33)30-15-11-24(12-16-30)27(31)29-14-6-13-28(17-18-29)20-25-8-5-4-7-22(25)2/h4-5,7-10,19,24H,6,11-18,20H2,1-3H3
InChIKeyZEXAZARWRUCOPX-UHFFFAOYSA-N
MW483.68 g/mol
LogP3.75
Rot. Bonds5

About [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38992038) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID38992038
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccccc4C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H37N3O3S/c1-21-9-10-26(23(3)19-21)34(32,33)30-15-11-24(12-16-30)27(31)29-14-6-13-28(17-18-29)20-25-8-5-4-7-22(25)2/h4-5,7-10,19,24H,6,11-18,20H2,1-3H3
InChIKeyZEXAZARWRUCOPX-UHFFFAOYSA-N
XLogP3.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 27840876
1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
1-methyl-4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 56812349
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293895

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 38992038) is [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(Cc4ccccc4C)CC3)CC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZEXAZARWRUCOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-21-9-10-26(23(3)19-21)34(32,33)30-15-11-24(12-16-30)27(31)29-14-6-13-28(17-18-29)20-25-8-5-4-7-22(25)2/h4-5,7-10,19,24H,6,11-18,20H2,1-3H3.
What are the key properties of [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 483.68 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38992038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).