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

C20H23ClN2O5S2 — CID 17429474

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c21-16-11-14(12-17-19(16)28-9-2-8-27-17)13-22-20(24)15-4-6-23(7-5-15)30(25,26)18-3-1-10-29-18/h1,3,10-12,15H,2,4-9,13H2,(H,22,24)
InChIKeyBOYNBKOQLWIBJO-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.28
Rot. Bonds5

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 17429474) has the molecular formula C20H23ClN2O5S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID17429474
Molecular FormulaC20H23ClN2O5S2
Molecular Weight471.00 g/mol
Exact Mass470.07
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H23ClN2O5S2/c21-16-11-14(12-17-19(16)28-9-2-8-27-17)13-22-20(24)15-4-6-23(7-5-15)30(25,26)18-3-1-10-29-18/h1,3,10-12,15H,2,4-9,13H2,(H,22,24)
InChIKeyBOYNBKOQLWIBJO-UHFFFAOYSA-N
XLogP3.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 55509738
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633523
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32785886
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 36527366
N-[[4-(methylcarbamoyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55575715
1-(1,3-benzoxazol-2-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-4-carboxamide
CID 26034550
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3483438
N-[2-(4-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2078307
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27333455
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622639
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 78867709

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 17429474) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is BOYNBKOQLWIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S2/c21-16-11-14(12-17-19(16)28-9-2-8-27-17)13-22-20(24)15-4-6-23(7-5-15)30(25,26)18-3-1-10-29-18/h1,3,10-12,15H,2,4-9,13H2,(H,22,24).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 17429474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).