N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C26H34N2O5S — CID 16563720

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H34N2O5S/c1-18(2)25(20-10-11-22-23(16-20)33-15-7-14-32-22)27-26(29)21-9-8-19(3)24(17-21)34(30,31)28-12-5-4-6-13-28/h8-11,16-18,25H,4-7,12-15H2,1-3H3,(H,27,29)
InChIKeyQLHKKFDOZRWEJH-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.46
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 16563720) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID16563720
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H34N2O5S/c1-18(2)25(20-10-11-22-23(16-20)33-15-7-14-32-22)27-26(29)21-9-8-19(3)24(17-21)34(30,31)28-12-5-4-6-13-28/h8-11,16-18,25H,4-7,12-15H2,1-3H3,(H,27,29)
InChIKeyQLHKKFDOZRWEJH-UHFFFAOYSA-N
XLogP4.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16563708
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 52518611
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 16563720) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QLHKKFDOZRWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-18(2)25(20-10-11-22-23(16-20)33-15-7-14-32-22)27-26(29)21-9-8-19(3)24(17-21)34(30,31)28-12-5-4-6-13-28/h8-11,16-18,25H,4-7,12-15H2,1-3H3,(H,27,29).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 486.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16563720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).