4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide

C20H21ClN2O5S — CID 4293949

IUPAC4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C20H21ClN2O5S/c1-22(16-7-3-2-4-8-16)20(24)14-10-11-19(18(12-14)23(25)26)29(27,28)17-9-5-6-15(21)13-17/h5-6,9-13,16H,2-4,7-8H2,1H3
InChIKeyYQBQRLSOGADWQO-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.49
Rot. Bonds5

About 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide

4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide (PubChem CID 4293949) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
PubChem CID4293949
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide
SMILESCN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C20H21ClN2O5S/c1-22(16-7-3-2-4-8-16)20(24)14-10-11-19(18(12-14)23(25)26)29(27,28)17-9-5-6-15(21)13-17/h5-6,9-13,16H,2-4,7-8H2,1H3
InChIKeyYQBQRLSOGADWQO-UHFFFAOYSA-N
XLogP4.49
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide (CID 4293949) is 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide is CN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide?
The InChIKey is YQBQRLSOGADWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-22(16-7-3-2-4-8-16)20(24)14-10-11-19(18(12-14)23(25)26)29(27,28)17-9-5-6-15(21)13-17/h5-6,9-13,16H,2-4,7-8H2,1H3.
What are the key properties of 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide?
4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide has a molecular weight of 436.92 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-N-cyclohexyl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 4293949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).