3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide

C21H23N5O5S — CID 55619928

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C21H23N5O5S/c27-21(23-15-16-5-8-22-20(13-16)26-10-1-7-24-26)6-9-25-32(28,29)17-3-4-18-19(14-17)31-12-2-11-30-18/h1,3-5,7-8,10,13-14,25H,2,6,9,11-12,15H2,(H,23,27)
InChIKeyPIMONTZIURXPAM-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.41
Rot. Bonds8

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide (PubChem CID 55619928) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
PubChem CID55619928
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C21H23N5O5S/c27-21(23-15-16-5-8-22-20(13-16)26-10-1-7-24-26)6-9-25-32(28,29)17-3-4-18-19(14-17)31-12-2-11-30-18/h1,3-5,7-8,10,13-14,25H,2,6,9,11-12,15H2,(H,23,27)
InChIKeyPIMONTZIURXPAM-UHFFFAOYSA-N
XLogP1.41
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2-chlorophenyl)sulfonylamino]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide
CID 55635678
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55853726
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 55659973
N-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 47075495
4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide
CID 119846908
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 51115206
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 112993203
4-(methylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119846907
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113168
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119534719

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide (CID 55619928) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NCc1ccnc(-n2cccn2)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide?
The InChIKey is PIMONTZIURXPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c27-21(23-15-16-5-8-22-20(13-16)26-10-1-7-24-26)6-9-25-32(28,29)17-3-4-18-19(14-17)31-12-2-11-30-18/h1,3-5,7-8,10,13-14,25H,2,6,9,11-12,15H2,(H,23,27).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide has a molecular weight of 457.51 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]propanamide is sourced from PubChem (CID 55619928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).