4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide

C21H17ClN2O7S — CID 55474791

IUPAC4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2S(C)(=O)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17ClN2O7S/c1-30-19-11-13(21(25)23-15-5-3-4-6-20(15)32(2,28)29)7-9-18(19)31-17-10-8-14(22)12-16(17)24(26)27/h3-12H,1-2H3,(H,23,25)
InChIKeyPKUCBLIONIOLOY-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.70
Rot. Bonds7

About 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide

4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide (PubChem CID 55474791) has the molecular formula C21H17ClN2O7S and a molecular weight of 476.89 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
PubChem CID55474791
Molecular FormulaC21H17ClN2O7S
Molecular Weight476.89 g/mol
Exact Mass476.04
IUPAC Name4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2S(C)(=O)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17ClN2O7S/c1-30-19-11-13(21(25)23-15-5-3-4-6-20(15)32(2,28)29)7-9-18(19)31-17-10-8-14(22)12-16(17)24(26)27/h3-12H,1-2H3,(H,23,25)
InChIKeyPKUCBLIONIOLOY-UHFFFAOYSA-N
XLogP4.70
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylphenyl)benzamide
CID 7946667
4-(4-chloro-2-nitrophenoxy)-N-(2,4-difluorophenyl)-3-methoxybenzamide
CID 26681382
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
methyl 5-[[4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoyl]amino]-2,4-difluorobenzoate
CID 24659284
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
4-(4-chloro-2-nitrophenoxy)-N-(2,3-dihydro-1H-inden-5-yl)-3-methoxybenzamide
CID 18227092
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide (CID 55474791) is 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide is COc1cc(C(=O)Nc2ccccc2S(C)(=O)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide?
The InChIKey is PKUCBLIONIOLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7S/c1-30-19-11-13(21(25)23-15-5-3-4-6-20(15)32(2,28)29)7-9-18(19)31-17-10-8-14(22)12-16(17)24(26)27/h3-12H,1-2H3,(H,23,25).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide?
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide has a molecular weight of 476.89 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 55474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).