1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide

C22H24N6O5S — CID 166185180

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H24N6O5S/c29-22(23-17-4-1-3-16(13-17)21-24-26-27-25-21)15-7-9-28(10-8-15)34(30,31)18-5-6-19-20(14-18)33-12-2-11-32-19/h1,3-6,13-15H,2,7-12H2,(H,23,29)(H,24,25,26,27)
InChIKeyKZNPBXRPIMOFSH-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.07
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide (PubChem CID 166185180) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
PubChem CID166185180
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C22H24N6O5S/c29-22(23-17-4-1-3-16(13-17)21-24-26-27-25-21)15-7-9-28(10-8-15)34(30,31)18-5-6-19-20(14-18)33-12-2-11-32-19/h1,3-6,13-15H,2,7-12H2,(H,23,29)(H,24,25,26,27)
InChIKeyKZNPBXRPIMOFSH-UHFFFAOYSA-N
XLogP2.07
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 30872924
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
N-[2-methyl-5-(2H-tetrazol-5-yl)phenyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 167809189
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 2599995
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119507307
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 1432051
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 16551227

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide (CID 166185180) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is KZNPBXRPIMOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c29-22(23-17-4-1-3-16(13-17)21-24-26-27-25-21)15-7-9-28(10-8-15)34(30,31)18-5-6-19-20(14-18)33-12-2-11-32-19/h1,3-6,13-15H,2,7-12H2,(H,23,29)(H,24,25,26,27).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 484.54 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 166185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).