[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C19H30N3O4S+ — CID 6978140

IUPAC[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1C
InChIInChI=1S/C19H29N3O4S/c1-15-13-17(6-7-18(15)26-3)27(24,25)22-8-4-5-16(14-22)19(23)21-11-9-20(2)10-12-21/h6-7,13,16H,4-5,8-12,14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyWAHLJRAEIUYDJH-MRXNPFEDSA-O
MW396.53 g/mol
LogP-0.24
Rot. Bonds4

About [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 6978140) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID6978140
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1C
InChIInChI=1S/C19H29N3O4S/c1-15-13-17(6-7-18(15)26-3)27(24,25)22-8-4-5-16(14-22)19(23)21-11-9-20(2)10-12-21/h6-7,13,16H,4-5,8-12,14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyWAHLJRAEIUYDJH-MRXNPFEDSA-O
XLogP-0.24
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone with MolForge

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Related Compounds

ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7476991
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylphenyl)methanone
CID 110394645
(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41301972
N-cycloheptyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2979454
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 6978140) is [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)cc1C.
What is the InChIKey of [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is WAHLJRAEIUYDJH-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-15-13-17(6-7-18(15)26-3)27(24,25)22-8-4-5-16(14-22)19(23)21-11-9-20(2)10-12-21/h6-7,13,16H,4-5,8-12,14H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 396.53 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 6978140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).