3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

C25H34N2O5S — CID 52518611

IUPAC3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H34N2O5S/c1-17(2)23(19-10-11-21-22(15-19)32-13-7-12-31-21)26-24(28)20-9-6-8-18(14-20)16-33(29,30)27-25(3,4)5/h6,8-11,14-15,17,23,27H,7,12-13,16H2,1-5H3,(H,26,28)/t23-/m0/s1
InChIKeyRWLHISORSYEBGC-QHCPKHFHSA-N
MW474.62 g/mol
LogP4.19
Rot. Bonds7

About 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide

3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (PubChem CID 52518611) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.

Molecular Properties

Compound Name3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
PubChem CID52518611
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H34N2O5S/c1-17(2)23(19-10-11-21-22(15-19)32-13-7-12-31-21)26-24(28)20-9-6-8-18(14-20)16-33(29,30)27-25(3,4)5/h6,8-11,14-15,17,23,27H,7,12-13,16H2,1-5H3,(H,26,28)/t23-/m0/s1
InChIKeyRWLHISORSYEBGC-QHCPKHFHSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9258728
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7671665
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16563720
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16563708
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
5-(tert-butylsulfamoyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylbenzamide
CID 55387703
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7669654
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The IUPAC name of 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide (CID 52518611) is 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide.
What is the SMILES notation for 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The canonical SMILES for 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
The InChIKey is RWLHISORSYEBGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-17(2)23(19-10-11-21-22(15-19)32-13-7-12-31-21)26-24(28)20-9-6-8-18(14-20)16-33(29,30)27-25(3,4)5/h6,8-11,14-15,17,23,27H,7,12-13,16H2,1-5H3,(H,26,28)/t23-/m0/s1.
What are the key properties of 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide?
3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide has a molecular weight of 474.62 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoylmethyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide is sourced from PubChem (CID 52518611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).