N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide

C22H25FN2O5S — CID 55437911

IUPACN-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H25FN2O5S/c23-19-5-2-1-4-16(19)15-25(17-6-7-17)22(26)10-11-24-31(27,28)18-8-9-20-21(14-18)30-13-3-12-29-20/h1-2,4-5,8-9,14,17,24H,3,6-7,10-13,15H2
InChIKeyIPFSCUWJPAIHCD-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.85
Rot. Bonds8

About N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide

N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 55437911) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID55437911
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC NameN-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C22H25FN2O5S/c23-19-5-2-1-4-16(19)15-25(17-6-7-17)22(26)10-11-24-31(27,28)18-8-9-20-21(14-18)30-13-3-12-29-20/h1-2,4-5,8-9,14,17,24H,3,6-7,10-13,15H2
InChIKeyIPFSCUWJPAIHCD-UHFFFAOYSA-N
XLogP2.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 55381565
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55866003
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'-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonohydrazide
CID 155019251
N-[3-oxo-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91642903
3-[(4-acetylphenyl)sulfonylamino]-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 112816229
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide (CID 55437911) is N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is IPFSCUWJPAIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c23-19-5-2-1-4-16(19)15-25(17-6-7-17)22(26)10-11-24-31(27,28)18-8-9-20-21(14-18)30-13-3-12-29-20/h1-2,4-5,8-9,14,17,24H,3,6-7,10-13,15H2.
What are the key properties of N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide?
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 448.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 55437911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).