4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide

C22H20ClN3O6S — CID 24807245

IUPAC4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide
SMILESCN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H20ClN3O6S/c1-25(33(2,30)31)19-11-9-17(13-21(19)32-14-15-6-4-3-5-7-15)24-22(27)16-8-10-18(23)20(12-16)26(28)29/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyQPZZTRLBLFHRDW-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.48
Rot. Bonds8

About 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide

4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide (PubChem CID 24807245) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide
PubChem CID24807245
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide
SMILESCN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H20ClN3O6S/c1-25(33(2,30)31)19-11-9-17(13-21(19)32-14-15-6-4-3-5-7-15)24-22(27)16-8-10-18(23)20(12-16)26(28)29/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeyQPZZTRLBLFHRDW-UHFFFAOYSA-N
XLogP4.48
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide (CID 24807245) is 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide is CN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide?
The InChIKey is QPZZTRLBLFHRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-25(33(2,30)31)19-11-9-17(13-21(19)32-14-15-6-4-3-5-7-15)24-22(27)16-8-10-18(23)20(12-16)26(28)29/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide?
4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide has a molecular weight of 489.94 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]-3-nitrobenzamide is sourced from PubChem (CID 24807245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).