[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C18H26ClN3O4S — CID 2983595

IUPAC[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1Cl
InChIInChI=1S/C18H26ClN3O4S/c1-20-8-10-21(11-9-20)18(23)14-4-3-7-22(13-14)27(24,25)15-5-6-17(26-2)16(19)12-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyLIGQDQQUJSEIQD-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.52
Rot. Bonds4

About [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 2983595) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID2983595
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1Cl
InChIInChI=1S/C18H26ClN3O4S/c1-20-8-10-21(11-9-20)18(23)14-4-3-7-22(13-14)27(24,25)15-5-6-17(26-2)16(19)12-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3
InChIKeyLIGQDQQUJSEIQD-UHFFFAOYSA-N
XLogP1.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
1-[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxamide
CID 126397233
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 126392197
[(3S)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 126396443
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 40650548
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
(3R)-N-tert-butyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302661
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 2983595) is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCN(C)CC3)C2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LIGQDQQUJSEIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-20-8-10-21(11-9-20)18(23)14-4-3-7-22(13-14)27(24,25)15-5-6-17(26-2)16(19)12-15/h5-6,12,14H,3-4,7-11,13H2,1-2H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 415.94 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 2983595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).