N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

C24H34N2O5S — CID 55350530

IUPACN-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2O5S/c27-23(25-7-5-24-14-17-10-18(15-24)12-19(11-17)16-24)4-6-26-32(28,29)20-2-3-21-22(13-20)31-9-1-8-30-21/h2-3,13,17-19,26H,1,4-12,14-16H2,(H,25,27)
InChIKeyHJOPBIKNNUHVHW-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.24
Rot. Bonds8

About N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 55350530) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID55350530
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC NameN-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N2O5S/c27-23(25-7-5-24-14-17-10-18(15-24)12-19(11-17)16-24)4-6-26-32(28,29)20-2-3-21-22(13-20)31-9-1-8-30-21/h2-3,13,17-19,26H,1,4-12,14-16H2,(H,25,27)
InChIKeyHJOPBIKNNUHVHW-UHFFFAOYSA-N
XLogP3.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
2-(1-adamantyl)-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)acetohydrazide
CID 8616538
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 55381565
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-[3-(cyclohexylamino)-3-oxopropyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55952589
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55349129

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 55350530) is N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is HJOPBIKNNUHVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S/c27-23(25-7-5-24-14-17-10-18(15-24)12-19(11-17)16-24)4-6-26-32(28,29)20-2-3-21-22(13-20)31-9-1-8-30-21/h2-3,13,17-19,26H,1,4-12,14-16H2,(H,25,27).
What are the key properties of N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 462.61 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 55350530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).