4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide

C20H21N3O6S — CID 5311133

IUPAC4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1N(C)C(=O)c1ccc(S(=O)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6S/c1-13-11-15(22(25)26)8-9-17(13)21(2)20(24)14-7-10-19(18(12-14)23(27)28)30(29)16-5-3-4-6-16/h7-12,16H,3-6H2,1-2H3
InChIKeyASVCWIWYWJSUOP-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.14
Rot. Bonds6

About 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide

4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide (PubChem CID 5311133) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
PubChem CID5311133
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1N(C)C(=O)c1ccc(S(=O)C2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6S/c1-13-11-15(22(25)26)8-9-17(13)21(2)20(24)14-7-10-19(18(12-14)23(27)28)30(29)16-5-3-4-6-16/h7-12,16H,3-6H2,1-2H3
InChIKeyASVCWIWYWJSUOP-UHFFFAOYSA-N
XLogP4.14
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
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'}

Analyze 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
CID 54159508
2-cyclopentylsulfinyl-4-methyl-1-nitrobenzene
CID 66999062
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide
CID 102638136
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
CID 102636088
N,4-dimethyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047066
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea
CID 20543396
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-hydroxycyclopentyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 109399669

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide?
The IUPAC name of 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide (CID 5311133) is 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1N(C)C(=O)c1ccc(S(=O)C2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide?
The InChIKey is ASVCWIWYWJSUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-13-11-15(22(25)26)8-9-17(13)21(2)20(24)14-7-10-19(18(12-14)23(27)28)30(29)16-5-3-4-6-16/h7-12,16H,3-6H2,1-2H3.
What are the key properties of 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide?
4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide has a molecular weight of 431.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfinyl-N-methyl-N-(2-methyl-4-nitrophenyl)-3-nitrobenzamide is sourced from PubChem (CID 5311133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).