[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

C20H30N2O3S — CID 94015684

IUPAC[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-16-5-7-18(8-6-16)15-26(24,25)22-12-9-19(10-13-22)20(23)21-11-3-4-17(2)14-21/h5-8,17,19H,3-4,9-15H2,1-2H3/t17-/m0/s1
InChIKeyUJNVVFSKQKXBFK-KRWDZBQOSA-N
MW378.54 g/mol
LogP2.80
Rot. Bonds4

About [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone

[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 94015684) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID94015684
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-16-5-7-18(8-6-16)15-26(24,25)22-12-9-19(10-13-22)20(23)21-11-3-4-17(2)14-21/h5-8,17,19H,3-4,9-15H2,1-2H3/t17-/m0/s1
InChIKeyUJNVVFSKQKXBFK-KRWDZBQOSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43904545
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 30381596
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
(3-methylpiperidin-1-yl)-[1-(3-phenylpropylsulfonyl)piperidin-4-yl]methanone
CID 113005867
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 113005859
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55662229

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 94015684) is [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is UJNVVFSKQKXBFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-16-5-7-18(8-6-16)15-26(24,25)22-12-9-19(10-13-22)20(23)21-11-3-4-17(2)14-21/h5-8,17,19H,3-4,9-15H2,1-2H3/t17-/m0/s1.
What are the key properties of [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 378.54 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 94015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).