N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C18H22N2O4S — CID 112761073

IUPACN-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-13(2)8-10-25-17-7-6-14(11-16(17)20(22)23)18(21)19(3)12-15-5-4-9-24-15/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyGGUQTXWBRBWYBS-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.60
Rot. Bonds8

About N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 112761073) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID112761073
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-13(2)8-10-25-17-7-6-14(11-16(17)20(22)23)18(21)19(3)12-15-5-4-9-24-15/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyGGUQTXWBRBWYBS-UHFFFAOYSA-N
XLogP4.60
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-(cyclopropylamino)-N-(furan-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 27739515
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678728
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N,4-dimethyl-3-nitrobenzamide
CID 34736405
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 112761073) is N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is GGUQTXWBRBWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-13(2)8-10-25-17-7-6-14(11-16(17)20(22)23)18(21)19(3)12-15-5-4-9-24-15/h4-7,9,11,13H,8,10,12H2,1-3H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 362.45 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 112761073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).