N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide

C23H27Cl2N3O4S — CID 23102733

IUPACN-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C23H27Cl2N3O4S/c24-21-7-6-20(16-22(21)25)32-19-10-12-27(13-11-19)18-8-14-28(15-9-18)33(30,31)26-23(29)17-4-2-1-3-5-17/h1-7,16,18-19H,8-15H2,(H,26,29)
InChIKeySDPQHMHFTWVGGO-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.98
Rot. Bonds6

About N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide

N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 23102733) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide
PubChem CID23102733
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC NameN-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C23H27Cl2N3O4S/c24-21-7-6-20(16-22(21)25)32-19-10-12-27(13-11-19)18-8-14-28(15-9-18)33(30,31)26-23(29)17-4-2-1-3-5-17/h1-7,16,18-19H,8-15H2,(H,26,29)
InChIKeySDPQHMHFTWVGGO-UHFFFAOYSA-N
XLogP3.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide (CID 23102733) is N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide is O=C(NS(=O)(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1)c1ccccc1.
What is the InChIKey of N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is SDPQHMHFTWVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c24-21-7-6-20(16-22(21)25)32-19-10-12-27(13-11-19)18-8-14-28(15-9-18)33(30,31)26-23(29)17-4-2-1-3-5-17/h1-7,16,18-19H,8-15H2,(H,26,29).
What are the key properties of N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide?
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 512.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 23102733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).