N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

C22H23N3O6S — CID 55620065

IUPACN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C22H23N3O6S/c26-21(24-15-4-6-18-17(12-15)25-22(31-18)14-2-3-14)8-9-23-32(27,28)16-5-7-19-20(13-16)30-11-1-10-29-19/h4-7,12-14,23H,1-3,8-11H2,(H,24,26)
InChIKeyCCPNWMHLQYIVBN-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.17
Rot. Bonds7

About N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 55620065) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID55620065
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C22H23N3O6S/c26-21(24-15-4-6-18-17(12-15)25-22(31-18)14-2-3-14)8-9-23-32(27,28)16-5-7-19-20(13-16)30-11-1-10-29-19/h4-7,12-14,23H,1-3,8-11H2,(H,24,26)
InChIKeyCCPNWMHLQYIVBN-UHFFFAOYSA-N
XLogP3.17
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26715751
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55597218
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 55620065) is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is CCPNWMHLQYIVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c26-21(24-15-4-6-18-17(12-15)25-22(31-18)14-2-3-14)8-9-23-32(27,28)16-5-7-19-20(13-16)30-11-1-10-29-19/h4-7,12-14,23H,1-3,8-11H2,(H,24,26).
What are the key properties of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 457.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 55620065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).