4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide

C19H21N3O3S2 — CID 27843009

IUPAC4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2cccc(C3SCCCS3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S2/c1-21(2)16-8-7-13(12-17(16)22(24)25)18(23)20-15-6-3-5-14(11-15)19-26-9-4-10-27-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,23)
InChIKeyYHTCSLSCOATZNN-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.78
Rot. Bonds5

About 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide

4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 27843009) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide
PubChem CID27843009
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2cccc(C3SCCCS3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O3S2/c1-21(2)16-8-7-13(12-17(16)22(24)25)18(23)20-15-6-3-5-14(11-15)19-26-9-4-10-27-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,23)
InChIKeyYHTCSLSCOATZNN-UHFFFAOYSA-N
XLogP4.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.78
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'}

Analyze 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-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-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
CID 26379703
N-[3-(1,3-dithian-2-yl)phenyl]furan-3-carboxamide
CID 27022341
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]-N-methylbenzamide
CID 18208547
4-(dimethylamino)-3-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108739278
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138
4-(dimethylamino)-3-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748555
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide (CID 27843009) is 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide is CN(C)c1ccc(C(=O)Nc2cccc(C3SCCCS3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is YHTCSLSCOATZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-21(2)16-8-7-13(12-17(16)22(24)25)18(23)20-15-6-3-5-14(11-15)19-26-9-4-10-27-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,23).
What are the key properties of 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide?
4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-(1,3-dithian-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 27843009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).