N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

C36H36Cl2N4O6S — CID 68525792

IUPACN-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
SMILESO=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cn3)cc2)CC1)N1CCC(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C36H36Cl2N4O6S/c37-31-8-7-30(21-32(31)38)49(44,45)40-27-2-10-35(39-22-27)48-29-5-3-28(4-6-29)41-17-13-26(14-18-41)36(43)42-15-11-24(12-16-42)19-25-1-9-33-34(20-25)47-23-46-33/h1-10,20-22,24,26,40H,11-19,23H2
InChIKeyNAACEVYRUDDLQS-UHFFFAOYSA-N
MW723.68 g/mol
LogP7.41
Rot. Bonds9

About N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 68525792) has the molecular formula C36H36Cl2N4O6S and a molecular weight of 723.68 g/mol. Its IUPAC name is N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
PubChem CID68525792
Molecular FormulaC36H36Cl2N4O6S
Molecular Weight723.68 g/mol
Exact Mass722.17
IUPAC NameN-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
SMILESO=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cn3)cc2)CC1)N1CCC(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C36H36Cl2N4O6S/c37-31-8-7-30(21-32(31)38)49(44,45)40-27-2-10-35(39-22-27)48-29-5-3-28(4-6-29)41-17-13-26(14-18-41)36(43)42-15-11-24(12-16-42)19-25-1-9-33-34(20-25)47-23-46-33/h1-10,20-22,24,26,40H,11-19,23H2
InChIKeyNAACEVYRUDDLQS-UHFFFAOYSA-N
XLogP7.41
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (CID 68525792) is N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is O=C(C1CCN(c2ccc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cn3)cc2)CC1)N1CCC(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is NAACEVYRUDDLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N4O6S/c37-31-8-7-30(21-32(31)38)49(44,45)40-27-2-10-35(39-22-27)48-29-5-3-28(4-6-29)41-17-13-26(14-18-41)36(43)42-15-11-24(12-16-42)19-25-1-9-33-34(20-25)47-23-46-33/h1-10,20-22,24,26,40H,11-19,23H2.
What are the key properties of N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?
N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 723.68 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 68525792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).