4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide

C24H29Cl2N3O4S — CID 153458865

IUPAC4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
SMILESCOc1ccc(S(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-32-18-2-5-21(6-3-18)34(31)27-24(30)29-12-8-17(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16-17,19H,8-15H2,1H3,(H,27,30)
InChIKeyQVQGHRCCPQQPGV-UHFFFAOYSA-N
MW526.49 g/mol
LogP4.74
Rot. Bonds6

About 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide

4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide (PubChem CID 153458865) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
PubChem CID153458865
Molecular FormulaC24H29Cl2N3O4S
Molecular Weight526.49 g/mol
Exact Mass525.13
IUPAC Name4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide
SMILESCOc1ccc(S(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-32-18-2-5-21(6-3-18)34(31)27-24(30)29-12-8-17(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16-17,19H,8-15H2,1H3,(H,27,30)
InChIKeyQVQGHRCCPQQPGV-UHFFFAOYSA-N
XLogP4.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-fluorophenyl)sulfinylpiperidine-1-carboxamide
CID 153458867
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 23102764
acetic acid;[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 22397435
4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 22397445
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-[3-(5-methyl-3-oxo-1H-pyrazol-2-yl)phenyl]sulfonylpiperidine-1-carboxamide
CID 91445396
N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]cyclohexanecarbonyl]benzamide
CID 10227360
2-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetic acid
CID 69143254
N-(3,5-dimethoxyphenyl)-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carboxamide
CID 90616960
N-(4-chlorophenyl)-4-(4-pyridin-4-yloxypiperidin-1-yl)piperidine-1-carboxamide
CID 90617413
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
CID 44601156
(5-chloro-2-methoxyphenyl)-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617163

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide (CID 153458865) is 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide is COc1ccc(S(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide?
The InChIKey is QVQGHRCCPQQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-32-18-2-5-21(6-3-18)34(31)27-24(30)29-12-8-17(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16-17,19H,8-15H2,1H3,(H,27,30).
What are the key properties of 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide?
4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-N-(4-methoxyphenyl)sulfinylpiperidine-1-carboxamide is sourced from PubChem (CID 153458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).