N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C19H20N4O3S — CID 35983676

IUPACN-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nn2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13(2)9-10-27-18-8-7-14(11-17(18)23(25)26)19(24)21-22-12-20-15-5-3-4-6-16(15)22/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)
InChIKeyHAIHHVYISBDEAQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.47
Rot. Bonds7

About N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 35983676) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID35983676
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)Nn2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O3S/c1-13(2)9-10-27-18-8-7-14(11-17(18)23(25)26)19(24)21-22-12-20-15-5-3-4-6-16(15)22/h3-8,11-13H,9-10H2,1-2H3,(H,21,24)
InChIKeyHAIHHVYISBDEAQ-UHFFFAOYSA-N
XLogP4.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.47
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',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 35983676) is N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)Nn2cnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is HAIHHVYISBDEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13(2)9-10-27-18-8-7-14(11-17(18)23(25)26)19(24)21-22-12-20-15-5-3-4-6-16(15)22/h3-8,11-13H,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 384.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-yl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 35983676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).