[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone

C18H27N3O5S2 — CID 51931000

IUPAC[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C18H27N3O5S2/c1-15-5-7-17(8-6-15)28(25,26)20-12-10-19(11-13-20)18(22)16-4-3-9-21(14-16)27(2,23)24/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m1/s1
InChIKeyGEZIHGMBSHGBKC-MRXNPFEDSA-N
MW429.56 g/mol
LogP0.50
Rot. Bonds4

About [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone (PubChem CID 51931000) has the molecular formula C18H27N3O5S2 and a molecular weight of 429.56 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
PubChem CID51931000
Molecular FormulaC18H27N3O5S2
Molecular Weight429.56 g/mol
Exact Mass429.14
IUPAC Name[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1
InChIInChI=1S/C18H27N3O5S2/c1-15-5-7-17(8-6-15)28(25,26)20-12-10-19(11-13-20)18(22)16-4-3-9-21(14-16)27(2,23)24/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m1/s1
InChIKeyGEZIHGMBSHGBKC-MRXNPFEDSA-N
XLogP0.50
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
(3R)-3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9087013
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55556370
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone;hydrochloride
CID 119485135
(4-benzhydrylpiperazin-1-yl)-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 30156942
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone (CID 51931000) is [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
The InChIKey is GEZIHGMBSHGBKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27N3O5S2/c1-15-5-7-17(8-6-15)28(25,26)20-12-10-19(11-13-20)18(22)16-4-3-9-21(14-16)27(2,23)24/h5-8,16H,3-4,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone?
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone has a molecular weight of 429.56 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 51931000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).