2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide

C13H19ClN2O5S2 — CID 90672798

IUPAC2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide
SMILESCOC1CCN(S(=O)(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C)CC1
InChIInChI=1S/C13H19ClN2O5S2/c1-9-7-13(22(15,17)18)11(14)8-12(9)23(19,20)16-5-3-10(21-2)4-6-16/h7-8,10H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyZGYZPFOYQYZOQT-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.10
Rot. Bonds4

About 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide

2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide (PubChem CID 90672798) has the molecular formula C13H19ClN2O5S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide
PubChem CID90672798
Molecular FormulaC13H19ClN2O5S2
Molecular Weight382.89 g/mol
Exact Mass382.04
IUPAC Name2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide
SMILESCOC1CCN(S(=O)(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C)CC1
InChIInChI=1S/C13H19ClN2O5S2/c1-9-7-13(22(15,17)18)11(14)8-12(9)23(19,20)16-5-3-10(21-2)4-6-16/h7-8,10H,3-6H2,1-2H3,(H2,15,17,18)
InChIKeyZGYZPFOYQYZOQT-UHFFFAOYSA-N
XLogP1.10
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide (CID 90672798) is 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide is COC1CCN(S(=O)(=O)c2cc(Cl)c(S(N)(=O)=O)cc2C)CC1.
What is the InChIKey of 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide?
The InChIKey is ZGYZPFOYQYZOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O5S2/c1-9-7-13(22(15,17)18)11(14)8-12(9)23(19,20)16-5-3-10(21-2)4-6-16/h7-8,10H,3-6H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide?
2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide has a molecular weight of 382.89 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-methoxypiperidin-1-yl)sulfonyl-5-methylbenzenesulfonamide is sourced from PubChem (CID 90672798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).