N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide

C20H23NO3S — CID 9258458

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C20H23NO3S/c1-13(2)19(15-6-9-17-18(12-15)24-11-10-23-17)21-20(22)14-4-7-16(25-3)8-5-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyFBNSXISDRUZIGZ-IBGZPJMESA-N
MW357.48 g/mol
LogP4.31
Rot. Bonds5

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide (PubChem CID 9258458) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
PubChem CID9258458
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C20H23NO3S/c1-13(2)19(15-6-9-17-18(12-15)24-11-10-23-17)21-20(22)14-4-7-16(25-3)8-5-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyFBNSXISDRUZIGZ-IBGZPJMESA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
4-(acetamidomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 18086663
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 55387722
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
3,5-diacetamido-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 39966484
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 8595277
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119691905
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-nitrobenzamide
CID 9258491
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 8895348

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide (CID 9258458) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide?
The InChIKey is FBNSXISDRUZIGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO3S/c1-13(2)19(15-6-9-17-18(12-15)24-11-10-23-17)21-20(22)14-4-7-16(25-3)8-5-14/h4-9,12-13,19H,10-11H2,1-3H3,(H,21,22)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide has a molecular weight of 357.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 9258458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).