N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide

C23H26N6O5S — CID 55505872

IUPACN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C23H26N6O5S/c30-22(25-17-5-1-4-16(14-17)23-26-27-28-29(23)18-7-8-18)6-2-11-24-35(31,32)19-9-10-20-21(15-19)34-13-3-12-33-20/h1,4-5,9-10,14-15,18,24H,2-3,6-8,11-13H2,(H,25,30)
InChIKeyUSGYYQCJFSOELU-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.53
Rot. Bonds9

About N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide (PubChem CID 55505872) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide
PubChem CID55505872
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC NameN-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide
SMILESO=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C23H26N6O5S/c30-22(25-17-5-1-4-16(14-17)23-26-27-28-29(23)18-7-8-18)6-2-11-24-35(31,32)19-9-10-20-21(15-19)34-13-3-12-33-20/h1,4-5,9-10,14-15,18,24H,2-3,6-8,11-13H2,(H,25,30)
InChIKeyUSGYYQCJFSOELU-UHFFFAOYSA-N
XLogP2.53
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 24651698
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 17496031
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 41181805
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 41293386
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-(5-phenylfuran-2-yl)propanamide
CID 17455277
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55620065

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide?
The IUPAC name of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide (CID 55505872) is N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide.
What is the SMILES notation for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide?
The canonical SMILES for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide is O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide?
The InChIKey is USGYYQCJFSOELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c30-22(25-17-5-1-4-16(14-17)23-26-27-28-29(23)18-7-8-18)6-2-11-24-35(31,32)19-9-10-20-21(15-19)34-13-3-12-33-20/h1,4-5,9-10,14-15,18,24H,2-3,6-8,11-13H2,(H,25,30).
What are the key properties of N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide?
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide has a molecular weight of 498.57 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide is sourced from PubChem (CID 55505872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).