[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C20H31N3O5S2 — CID 24667255

IUPAC[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)cc1C
InChIInChI=1S/C20H31N3O5S2/c1-16-5-6-19(15-17(16)2)30(27,28)23-11-7-18(8-12-23)20(24)21-9-4-10-22(14-13-21)29(3,25)26/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyCDKUPFYFMWAVSH-UHFFFAOYSA-N
MW457.62 g/mol
LogP1.20
Rot. Bonds4

About [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 24667255) has the molecular formula C20H31N3O5S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID24667255
Molecular FormulaC20H31N3O5S2
Molecular Weight457.62 g/mol
Exact Mass457.17
IUPAC Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)cc1C
InChIInChI=1S/C20H31N3O5S2/c1-16-5-6-19(15-17(16)2)30(27,28)23-11-7-18(8-12-23)20(24)21-9-4-10-22(14-13-21)29(3,25)26/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyCDKUPFYFMWAVSH-UHFFFAOYSA-N
XLogP1.20
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 24667255) is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCN(S(C)(=O)=O)CC3)CC2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CDKUPFYFMWAVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S2/c1-16-5-6-19(15-17(16)2)30(27,28)23-11-7-18(8-12-23)20(24)21-9-4-10-22(14-13-21)29(3,25)26/h5-6,15,18H,4,7-14H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 457.62 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24667255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).