4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

C24H24ClN3O6S — CID 56968624

IUPAC4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H24ClN3O6S/c1-15-5-6-16(2)18(11-15)14-34-23-13-19(8-10-21(23)27(3)35(4,32)33)26-24(29)17-7-9-20(25)22(12-17)28(30)31/h5-13H,14H2,1-4H3,(H,26,29)
InChIKeyNMHHTSZMZUUEQK-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.09
Rot. Bonds8

About 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (PubChem CID 56968624) has the molecular formula C24H24ClN3O6S and a molecular weight of 517.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
PubChem CID56968624
Molecular FormulaC24H24ClN3O6S
Molecular Weight517.99 g/mol
Exact Mass517.11
IUPAC Name4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H24ClN3O6S/c1-15-5-6-16(2)18(11-15)14-34-23-13-19(8-10-21(23)27(3)35(4,32)33)26-24(29)17-7-9-20(25)22(12-17)28(30)31/h5-13H,14H2,1-4H3,(H,26,29)
InChIKeyNMHHTSZMZUUEQK-UHFFFAOYSA-N
XLogP5.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.09
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-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (CID 56968624) is 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is NMHHTSZMZUUEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O6S/c1-15-5-6-16(2)18(11-15)14-34-23-13-19(8-10-21(23)27(3)35(4,32)33)26-24(29)17-7-9-20(25)22(12-17)28(30)31/h5-13H,14H2,1-4H3,(H,26,29).
What are the key properties of 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 517.99 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 56968624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).