4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C19H19ClN4O5S2 — CID 5153892

IUPAC4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O5S2/c20-16-9-4-13(12-17(16)24(26)27)18(25)22-19(30)21-14-5-7-15(8-6-14)31(28,29)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H2,21,22,25,30)
InChIKeyULLFSTBHLDMCMS-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.55
Rot. Bonds5

About 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 5153892) has the molecular formula C19H19ClN4O5S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID5153892
Molecular FormulaC19H19ClN4O5S2
Molecular Weight482.97 g/mol
Exact Mass482.05
IUPAC Name4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19ClN4O5S2/c20-16-9-4-13(12-17(16)24(26)27)18(25)22-19(30)21-14-5-7-15(8-6-14)31(28,29)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H2,21,22,25,30)
InChIKeyULLFSTBHLDMCMS-UHFFFAOYSA-N
XLogP3.55
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide 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-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
4-chloro-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549546
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 5153892) is 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is ULLFSTBHLDMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S2/c20-16-9-4-13(12-17(16)24(26)27)18(25)22-19(30)21-14-5-7-15(8-6-14)31(28,29)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H2,21,22,25,30).
What are the key properties of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 482.97 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5153892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).