2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride

C21H18ClNO3S — CID 18930188

IUPAC2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C21H18ClNO3S/c1-15-13-19(20(27(2,25)26)14-18(15)21(22)24)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3
InChIKeySKWUFLSMHDNNNX-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.25
Rot. Bonds5

About 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride

2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride (PubChem CID 18930188) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride
PubChem CID18930188
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C21H18ClNO3S/c1-15-13-19(20(27(2,25)26)14-18(15)21(22)24)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3
InChIKeySKWUFLSMHDNNNX-UHFFFAOYSA-N
XLogP5.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride (CID 18930188) is 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride is Cc1cc(N(c2ccccc2)c2ccccc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride?
The InChIKey is SKWUFLSMHDNNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c1-15-13-19(20(27(2,25)26)14-18(15)21(22)24)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3.
What are the key properties of 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride?
2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride has a molecular weight of 399.90 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-(N-phenylanilino)benzoyl chloride is sourced from PubChem (CID 18930188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).