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

C22H28ClN3O5S — CID 55349129

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESCN(C)C(CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1Cl
InChIInChI=1S/C22H28ClN3O5S/c1-26(2)19(17-6-3-4-7-18(17)23)15-24-22(27)10-11-25-32(28,29)16-8-9-20-21(14-16)31-13-5-12-30-20/h3-4,6-9,14,19,25H,5,10-13,15H2,1-2H3,(H,24,27)
InChIKeyFUNSKVPLGCHNLB-UHFFFAOYSA-N
MW482.00 g/mol
LogP2.59
Rot. Bonds9

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

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 55349129) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID55349129
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESCN(C)C(CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1Cl
InChIInChI=1S/C22H28ClN3O5S/c1-26(2)19(17-6-3-4-7-18(17)23)15-24-22(27)10-11-25-32(28,29)16-8-9-20-21(14-16)31-13-5-12-30-20/h3-4,6-9,14,19,25H,5,10-13,15H2,1-2H3,(H,24,27)
InChIKeyFUNSKVPLGCHNLB-UHFFFAOYSA-N
XLogP2.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-(1-benzylpyrrolidin-3-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55378305
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 55381565
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-[2-(1-adamantyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55350530
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55436363
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 55659973
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 55349129) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is CN(C)C(CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is FUNSKVPLGCHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-26(2)19(17-6-3-4-7-18(17)23)15-24-22(27)10-11-25-32(28,29)16-8-9-20-21(14-16)31-13-5-12-30-20/h3-4,6-9,14,19,25H,5,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 482.00 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 55349129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).