N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide

C20H30N2O5S — CID 55599177

IUPACN-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
SMILESCN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCCCCC1
InChIInChI=1S/C20H30N2O5S/c1-22(16-7-4-2-3-5-8-16)20(23)11-12-21-28(24,25)17-9-10-18-19(15-17)27-14-6-13-26-18/h9-10,15-16,21H,2-8,11-14H2,1H3
InChIKeyMWCYHXYVKUJMRB-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.70
Rot. Bonds6

About N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide

N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide (PubChem CID 55599177) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide.

Molecular Properties

Compound NameN-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
PubChem CID55599177
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC NameN-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
SMILESCN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCCCCC1
InChIInChI=1S/C20H30N2O5S/c1-22(16-7-4-2-3-5-8-16)20(23)11-12-21-28(24,25)17-9-10-18-19(15-17)27-14-6-13-26-18/h9-10,15-16,21H,2-8,11-14H2,1H3
InChIKeyMWCYHXYVKUJMRB-UHFFFAOYSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442101
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
CID 55437911
N-[3-[cyclohexyl(methyl)amino]propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55827567
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
3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-cyclohexyl-N-methylpropanamide
CID 24793666
N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55347689
N-cyclohexyl-3-[(2,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 51274726
N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8716732
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
N-[2-(tert-butylamino)-2-oxoethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-ethylpropanamide
CID 55376415

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The IUPAC name of N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide (CID 55599177) is N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide.
What is the SMILES notation for N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The canonical SMILES for N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide is CN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
The InChIKey is MWCYHXYVKUJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-22(16-7-4-2-3-5-8-16)20(23)11-12-21-28(24,25)17-9-10-18-19(15-17)27-14-6-13-26-18/h9-10,15-16,21H,2-8,11-14H2,1H3.
What are the key properties of N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide?
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide has a molecular weight of 410.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide is sourced from PubChem (CID 55599177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).