4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide

C25H32N4O4S — CID 55708830

IUPAC4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H32N4O4S/c1-18(2)10-15-34-23-9-8-21(16-22(23)29(32)33)24(30)26-17-19-4-6-20(7-5-19)25(31)28-13-11-27(3)12-14-28/h4-9,16,18H,10-15,17H2,1-3H3,(H,26,30)
InChIKeyYKDORZLJFGDJIH-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.05
Rot. Bonds9

About 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide

4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 55708830) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
PubChem CID55708830
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H32N4O4S/c1-18(2)10-15-34-23-9-8-21(16-22(23)29(32)33)24(30)26-17-19-4-6-20(7-5-19)25(31)28-13-11-27(3)12-14-28/h4-9,16,18H,10-15,17H2,1-3H3,(H,26,30)
InChIKeyYKDORZLJFGDJIH-UHFFFAOYSA-N
XLogP4.05
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.05
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

[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
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
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 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide (CID 55708830) is 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)NCc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is YKDORZLJFGDJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-18(2)10-15-34-23-9-8-21(16-22(23)29(32)33)24(30)26-17-19-4-6-20(7-5-19)25(31)28-13-11-27(3)12-14-28/h4-9,16,18H,10-15,17H2,1-3H3,(H,26,30).
What are the key properties of 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide?
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 484.62 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 55708830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).