4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

C19H20ClN3O5S — CID 4796819

IUPAC4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-5-7-15(29(27,28)22-9-3-2-4-10-22)12-17(13)21-19(24)14-6-8-16(20)18(11-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyGQSUAWOGUIIESF-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.98
Rot. Bonds5

About 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (PubChem CID 4796819) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
PubChem CID4796819
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5S/c1-13-5-7-15(29(27,28)22-9-3-2-4-10-22)12-17(13)21-19(24)14-6-8-16(20)18(11-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyGQSUAWOGUIIESF-UHFFFAOYSA-N
XLogP3.98
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methyl-3-nitrobenzamide
CID 27672558
4-chloro-N-(2-methyl-5-sulfamoylphenyl)-3-nitrobenzamide
CID 4547924
4-chloro-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549546
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
4-chloro-N-[4-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrophenyl]benzamide
CID 67468325
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (CID 4796819) is 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The InChIKey is GQSUAWOGUIIESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-13-5-7-15(29(27,28)22-9-3-2-4-10-22)12-17(13)21-19(24)14-6-8-16(20)18(11-14)23(25)26/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24).
What are the key properties of 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide has a molecular weight of 437.91 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 4796819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).