N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C22H24Cl2N2O5S — CID 55509738

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24Cl2N2O5S/c23-17-4-6-18(7-5-17)32(28,29)26-8-1-3-16(14-26)22(27)25-13-15-11-19(24)21-20(12-15)30-9-2-10-31-21/h4-7,11-12,16H,1-3,8-10,13-14H2,(H,25,27)
InChIKeyQGDBZXNSEJYZPS-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.87
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 55509738) has the molecular formula C22H24Cl2N2O5S and a molecular weight of 499.42 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID55509738
Molecular FormulaC22H24Cl2N2O5S
Molecular Weight499.42 g/mol
Exact Mass498.08
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H24Cl2N2O5S/c23-17-4-6-18(7-5-17)32(28,29)26-8-1-3-16(14-26)22(27)25-13-15-11-19(24)21-20(12-15)30-9-2-10-31-21/h4-7,11-12,16H,1-3,8-10,13-14H2,(H,25,27)
InChIKeyQGDBZXNSEJYZPS-UHFFFAOYSA-N
XLogP3.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836
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CID 35617033
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17429474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622639
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
(3R)-1-(4-chlorophenyl)sulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 32888239
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
1-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)piperidine-3-carboxamide
CID 43042431

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 55509738) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is QGDBZXNSEJYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5S/c23-17-4-6-18(7-5-17)32(28,29)26-8-1-3-16(14-26)22(27)25-13-15-11-19(24)21-20(12-15)30-9-2-10-31-21/h4-7,11-12,16H,1-3,8-10,13-14H2,(H,25,27).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55509738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).