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

C19H20ClN3O5S — CID 25467394

IUPAC4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5S/c20-17-9-6-15(12-18(17)23(25)26)19(24)21-13-14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,24)
InChIKeyMGKHSNHGNYXVLH-UHFFFAOYSA-N
MW437.91 g/mol
LogP3.35
Rot. Bonds6

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

4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide (PubChem CID 25467394) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
PubChem CID25467394
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20ClN3O5S/c20-17-9-6-15(12-18(17)23(25)26)19(24)21-13-14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,24)
InChIKeyMGKHSNHGNYXVLH-UHFFFAOYSA-N
XLogP3.35
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.35
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

3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
CID 5135953
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
6-chloro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 46592420
4-chloro-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549546
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736202
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide (CID 25467394) is 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide is O=C(NCc1ccc(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)methyl]benzamide?
The InChIKey is MGKHSNHGNYXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c20-17-9-6-15(12-18(17)23(25)26)19(24)21-13-14-4-7-16(8-5-14)29(27,28)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11,13H2,(H,21,24).
What are the key properties of 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide?
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide has a molecular weight of 437.91 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 25467394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).