N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

C29H33N3O4S — CID 139889317

IUPACN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1=Cc2ccccc2OCC1
InChIInChI=1S/C29H33N3O4S/c33-29(25-14-19-36-27-10-4-2-7-24(27)20-25)30-21-22-12-16-32(17-13-22)18-15-31-37(34,35)28-11-5-8-23-6-1-3-9-26(23)28/h1-11,20,22,31H,12-19,21H2,(H,30,33)
InChIKeyIHNAQXQAMXVCLF-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.81
Rot. Bonds8

About N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 139889317) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID139889317
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1=Cc2ccccc2OCC1
InChIInChI=1S/C29H33N3O4S/c33-29(25-14-19-36-27-10-4-2-7-24(27)20-25)30-21-22-12-16-32(17-13-22)18-15-31-37(34,35)28-11-5-8-23-6-1-3-9-26(23)28/h1-11,20,22,31H,12-19,21H2,(H,30,33)
InChIKeyIHNAQXQAMXVCLF-UHFFFAOYSA-N
XLogP3.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 139889286
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CID 139889293
N-[3-(3-methylpyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide;hydrate
CID 142259991
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]naphthalene-1-sulfonamide;hydrochloride
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CID 121139409
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CID 60510811
N-[2-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethylsulfamoylmethyl]benzamide
CID 174937674
N-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]methyl]-1-benzofuran-3-carboxamide
CID 126768915
N-[2-(naphthalen-1-ylsulfonylamino)ethyl]propanamide
CID 170551201
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CID 3667575
4-bromo-N-(2-morpholin-4-ylethyl)naphthalene-1-sulfonamide
CID 16644689

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 139889317) is N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is O=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1=Cc2ccccc2OCC1.
What is the InChIKey of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is IHNAQXQAMXVCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c33-29(25-14-19-36-27-10-4-2-7-24(27)20-25)30-21-22-12-16-32(17-13-22)18-15-31-37(34,35)28-11-5-8-23-6-1-3-9-26(23)28/h1-11,20,22,31H,12-19,21H2,(H,30,33).
What are the key properties of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 139889317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).