N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide

C16H24N2O3S — CID 78843877

IUPACN-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CCSc1ccc(C(=O)N(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3S/c1-11(2)8-9-22-15-7-6-13(10-14(15)18(20)21)16(19)17(5)12(3)4/h6-7,10-12H,8-9H2,1-5H3
InChIKeyVEAFVIPXRGSCJF-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.21
Rot. Bonds7

About N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide

N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide (PubChem CID 78843877) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
PubChem CID78843877
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CCSc1ccc(C(=O)N(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3S/c1-11(2)8-9-22-15-7-6-13(10-14(15)18(20)21)16(19)17(5)12(3)4/h6-7,10-12H,8-9H2,1-5H3
InChIKeyVEAFVIPXRGSCJF-UHFFFAOYSA-N
XLogP4.21
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 112761073
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
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-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide (CID 78843877) is N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide is CC(C)CCSc1ccc(C(=O)N(C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is VEAFVIPXRGSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(2)8-9-22-15-7-6-13(10-14(15)18(20)21)16(19)17(5)12(3)4/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide?
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 78843877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).