N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide

C21H24N2O5S — CID 8895348

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-13(2)20(14-5-7-17-18(12-14)28-10-4-9-27-17)22-21(24)15-6-8-19(29-3)16(11-15)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyTZWXQUPLRVAXFZ-HXUWFJFHSA-N
MW416.50 g/mol
LogP4.61
Rot. Bonds6

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 8895348) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID8895348
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-13(2)20(14-5-7-17-18(12-14)28-10-4-9-27-17)22-21(24)15-6-8-19(29-3)16(11-15)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)/t20-/m1/s1
InChIKeyTZWXQUPLRVAXFZ-HXUWFJFHSA-N
XLogP4.61
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-fluoro-3-nitrobenzamide
CID 9258491
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
CID 7669598
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 98383336
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054
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
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 26373217
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide (CID 8895348) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is TZWXQUPLRVAXFZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13(2)20(14-5-7-17-18(12-14)28-10-4-9-27-17)22-21(24)15-6-8-19(29-3)16(11-15)23(25)26/h5-8,11-13,20H,4,9-10H2,1-3H3,(H,22,24)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 416.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 8895348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).