N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

C23H33N3O6S — CID 55806478

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1
InChIInChI=1S/C23H33N3O6S/c27-22(17-4-2-1-3-5-17)24-10-11-25-23(28)18-8-12-26(13-9-18)33(29,30)19-6-7-20-21(16-19)32-15-14-31-20/h6-7,16-18H,1-5,8-15H2,(H,24,27)(H,25,28)
InChIKeyRFNSRVVZQQKLEJ-UHFFFAOYSA-N
MW479.60 g/mol
LogP1.67
Rot. Bonds7

About N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 55806478) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
PubChem CID55806478
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1
InChIInChI=1S/C23H33N3O6S/c27-22(17-4-2-1-3-5-17)24-10-11-25-23(28)18-8-12-26(13-9-18)33(29,30)19-6-7-20-21(16-19)32-15-14-31-20/h6-7,16-18H,1-5,8-15H2,(H,24,27)(H,25,28)
InChIKeyRFNSRVVZQQKLEJ-UHFFFAOYSA-N
XLogP1.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119507306
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(methylamino)propyl]piperidine-4-carboxamide
CID 119432096
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(7-methyloctyl)piperidine-4-carboxamide
CID 36618614
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine-4-carboxamide
CID 55903275
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-4-carboxamide
CID 42572131
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N'-(2-phenylacetyl)piperidine-4-carbohydrazide
CID 24637551
N-[(2S)-1-aminopropan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120509042
N-(1-amino-2-methylpropan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 119523430
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 52909184

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide (CID 55806478) is N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is O=C(NCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CCCCC1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is RFNSRVVZQQKLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6S/c27-22(17-4-2-1-3-5-17)24-10-11-25-23(28)18-8-12-26(13-9-18)33(29,30)19-6-7-20-21(16-19)32-15-14-31-20/h6-7,16-18H,1-5,8-15H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 55806478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).