N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

C21H17N5O7S2 — CID 4923260

IUPACN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N5O7S2/c1-24(16-5-3-2-4-6-16)35(32,33)19-9-7-15(8-10-19)22-21(34)23-20(27)14-11-17(25(28)29)13-18(12-14)26(30)31/h2-13H,1H3,(H2,22,23,27,34)
InChIKeyIYWZRUJZCKAXSY-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.45
Rot. Bonds7

About N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide

N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 4923260) has the molecular formula C21H17N5O7S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
PubChem CID4923260
Molecular FormulaC21H17N5O7S2
Molecular Weight515.53 g/mol
Exact Mass515.06
IUPAC NameN-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N5O7S2/c1-24(16-5-3-2-4-6-16)35(32,33)19-9-7-15(8-10-19)22-21(34)23-20(27)14-11-17(25(28)29)13-18(12-14)26(30)31/h2-13H,1H3,(H2,22,23,27,34)
InChIKeyIYWZRUJZCKAXSY-UHFFFAOYSA-N
XLogP3.45
TPSA164.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4,5-dimethyl-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 89089777
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951
4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4949116
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 4778490
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
3,5-dinitro-N-[(3-sulfamoylphenyl)carbamothioyl]benzamide
CID 90654786
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580

Frequently Asked Questions

What is the IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide (CID 4923260) is N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is IYWZRUJZCKAXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7S2/c1-24(16-5-3-2-4-6-16)35(32,33)19-9-7-15(8-10-19)22-21(34)23-20(27)14-11-17(25(28)29)13-18(12-14)26(30)31/h2-13H,1H3,(H2,22,23,27,34).
What are the key properties of N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide?
N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 515.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 4923260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).