1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide

C23H28N2O5S — CID 2599995

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-16-4-6-20(17(2)14-16)24-23(26)18-8-10-25(11-9-18)31(27,28)19-5-7-21-22(15-19)30-13-3-12-29-21/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,24,26)
InChIKeyRRMWRIASOOKICX-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.50
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 2599995) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
PubChem CID2599995
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)c1
InChIInChI=1S/C23H28N2O5S/c1-16-4-6-20(17(2)14-16)24-23(26)18-8-10-25(11-9-18)31(27,28)19-5-7-21-22(15-19)30-13-3-12-29-21/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,24,26)
InChIKeyRRMWRIASOOKICX-UHFFFAOYSA-N
XLogP3.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119
N-(2,4-dimethylphenyl)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-4-carboxamide
CID 95068616
N-(2,4-dimethylphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068555
N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2711703
N-[(2S)-1-aminopropan-2-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxamide;hydrochloride
CID 120505714
N-(2,4-dimethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027084
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 55635603
1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-4-carboxamide
CID 42125952
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
ethyl 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333774
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N'-(2-hydroxybenzoyl)piperidine-4-carbohydrazide
CID 27693835

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide (CID 2599995) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is RRMWRIASOOKICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-16-4-6-20(17(2)14-16)24-23(26)18-8-10-25(11-9-18)31(27,28)19-5-7-21-22(15-19)30-13-3-12-29-21/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,24,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2,4-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 2599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).