1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

C22H24ClN3O6S — CID 41308575

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C22H24ClN3O6S/c23-18-12-15(13-19-20(18)32-11-1-10-31-19)22(28)26-8-6-14(7-9-26)21(27)25-16-2-4-17(5-3-16)33(24,29)30/h2-5,12-14H,1,6-11H2,(H,25,27)(H2,24,29,30)
InChIKeyDGTGCVGRNDZLJP-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.64
Rot. Bonds4

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (PubChem CID 41308575) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
PubChem CID41308575
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C22H24ClN3O6S/c23-18-12-15(13-19-20(18)32-11-1-10-31-19)22(28)26-8-6-14(7-9-26)21(27)25-16-2-4-17(5-3-16)33(24,29)30/h2-5,12-14H,1,6-11H2,(H,25,27)(H2,24,29,30)
InChIKeyDGTGCVGRNDZLJP-UHFFFAOYSA-N
XLogP2.64
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
1-[3-(cyclopropanecarbonylamino)benzoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 31589377
1-(3-fluorobenzoyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 17223695
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
1-(furan-2-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 6497474
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-sulfamoylphenyl)acetamide
CID 35053547
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26454873
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691
N-(5-bromo-2-pyridinyl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperidine-3-carboxamide
CID 55813142

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide (CID 41308575) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cc(Cl)c4c(c3)OCCCO4)CC2)cc1.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
The InChIKey is DGTGCVGRNDZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c23-18-12-15(13-19-20(18)32-11-1-10-31-19)22(28)26-8-6-14(7-9-26)21(27)25-16-2-4-17(5-3-16)33(24,29)30/h2-5,12-14H,1,6-11H2,(H,25,27)(H2,24,29,30).
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(4-sulfamoylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 41308575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).