N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C16H24N2O4S — CID 35513513

IUPACN-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCOCCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4S/c1-12(2)7-10-23-15-6-5-13(11-14(15)18(20)21)16(19)17-8-4-9-22-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,19)
InChIKeyBQBPSYGMBSSFSI-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.50
Rot. Bonds10

About N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 35513513) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID35513513
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC NameN-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCOCCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O4S/c1-12(2)7-10-23-15-6-5-13(11-14(15)18(20)21)16(19)17-8-4-9-22-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,19)
InChIKeyBQBPSYGMBSSFSI-UHFFFAOYSA-N
XLogP3.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 35513513) is N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is COCCCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is BQBPSYGMBSSFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(2)7-10-23-15-6-5-13(11-14(15)18(20)21)16(19)17-8-4-9-22-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,19).
What are the key properties of N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 340.45 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 35513513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).