4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride

C16H16ClNO4S — CID 18930159

IUPAC4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCOc1ccccc1Nc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H16ClNO4S/c1-10-8-13(18-12-6-4-5-7-14(12)22-2)15(23(3,20)21)9-11(10)16(17)19/h4-9,18H,1-3H3
InChIKeyCOSZTDLESXNMBT-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.53
Rot. Bonds5

About 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride

4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 18930159) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID18930159
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCOc1ccccc1Nc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O
InChIInChI=1S/C16H16ClNO4S/c1-10-8-13(18-12-6-4-5-7-14(12)22-2)15(23(3,20)21)9-11(10)16(17)19/h4-9,18H,1-3H3
InChIKeyCOSZTDLESXNMBT-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
CID 18930201
4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride
CID 151575097
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
CID 10542873
4-chloro-2-(2-methoxyanilino)-5-sulfamoylbenzoic acid
CID 13348413
2-(2-methoxyanilino)benzenesulfonic acid
CID 54523549
4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10830024
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
CID 18927431
4-acetyl-N-[4-(2-methoxyanilino)phenyl]benzenesulfonamide
CID 2465106
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
2-methyl-4-[methyl(pyrimidin-2-yl)amino]-5-methylsulfonylbenzoyl chloride
CID 18930205

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride (CID 18930159) is 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride is COc1ccccc1Nc1cc(C)c(C(=O)Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is COSZTDLESXNMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-10-8-13(18-12-6-4-5-7-14(12)22-2)15(23(3,20)21)9-11(10)16(17)19/h4-9,18H,1-3H3.
What are the key properties of 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride?
4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 353.83 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 18930159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).