N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide

C20H31N3O6S — CID 55376415

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H31N3O6S/c1-5-23(14-18(24)22-20(2,3)4)19(25)9-10-21-30(26,27)15-7-8-16-17(13-15)29-12-6-11-28-16/h7-8,13,21H,5-6,9-12,14H2,1-4H3,(H,22,24)
InChIKeyCCFORNSBMHQVCI-UHFFFAOYSA-N
MW441.55 g/mol
LogP1.28
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide

N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide (PubChem CID 55376415) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide
PubChem CID55376415
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H31N3O6S/c1-5-23(14-18(24)22-20(2,3)4)19(25)9-10-21-30(26,27)15-7-8-16-17(13-15)29-12-6-11-28-16/h7-8,13,21H,5-6,9-12,14H2,1-4H3,(H,22,24)
InChIKeyCCFORNSBMHQVCI-UHFFFAOYSA-N
XLogP1.28
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
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-methyl-N-piperidin-4-ylpropanamide
CID 119442101
3-[(3,4-dimethylphenyl)sulfonylamino]-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 55370205
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide (CID 55376415) is N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide is CCN(CC(=O)NC(C)(C)C)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide?
The InChIKey is CCFORNSBMHQVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-5-23(14-18(24)22-20(2,3)4)19(25)9-10-21-30(26,27)15-7-8-16-17(13-15)29-12-6-11-28-16/h7-8,13,21H,5-6,9-12,14H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide?
N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide has a molecular weight of 441.55 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide is sourced from PubChem (CID 55376415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).