N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

C21H25N3O7S — CID 55840894

IUPACN-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESNC(=O)CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H25N3O7S/c22-20(25)9-13-29-16-4-2-15(3-5-16)24-21(26)8-10-23-32(27,28)17-6-7-18-19(14-17)31-12-1-11-30-18/h2-7,14,23H,1,8-13H2,(H2,22,25)(H,24,26)
InChIKeyAOOMQRDNPOTMRT-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.41
Rot. Bonds10

About N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide

N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (PubChem CID 55840894) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
PubChem CID55840894
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC NameN-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
SMILESNC(=O)CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H25N3O7S/c22-20(25)9-13-29-16-4-2-15(3-5-16)24-21(26)8-10-23-32(27,28)17-6-7-18-19(14-17)31-12-1-11-30-18/h2-7,14,23H,1,8-13H2,(H2,22,25)(H,24,26)
InChIKeyAOOMQRDNPOTMRT-UHFFFAOYSA-N
XLogP1.41
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
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CID 25334983
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide (CID 55840894) is N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is NC(=O)CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
The InChIKey is AOOMQRDNPOTMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c22-20(25)9-13-29-16-4-2-15(3-5-16)24-21(26)8-10-23-32(27,28)17-6-7-18-19(14-17)31-12-1-11-30-18/h2-7,14,23H,1,8-13H2,(H2,22,25)(H,24,26).
What are the key properties of N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide?
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide has a molecular weight of 463.51 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide is sourced from PubChem (CID 55840894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).