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

C18H26ClN3O4S — CID 1093375

IUPAC[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl
InChIInChI=1S/C18H26ClN3O4S/c1-20-9-11-21(12-10-20)18(23)14-5-7-22(8-6-14)27(24,25)15-3-4-17(26-2)16(19)13-15/h3-4,13-14H,5-12H2,1-2H3
InChIKeyUTWILEUCGMHGEU-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.52
Rot. Bonds4

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

[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1093375) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1093375
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl
InChIInChI=1S/C18H26ClN3O4S/c1-20-9-11-21(12-10-20)18(23)14-5-7-22(8-6-14)27(24,25)15-3-4-17(26-2)16(19)13-15/h3-4,13-14H,5-12H2,1-2H3
InChIKeyUTWILEUCGMHGEU-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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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 1093375) is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C)CC3)CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UTWILEUCGMHGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-20-9-11-21(12-10-20)18(23)14-5-7-22(8-6-14)27(24,25)15-3-4-17(26-2)16(19)13-15/h3-4,13-14H,5-12H2,1-2H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-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-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).