4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride

C21H19ClN2O3S — CID 151575097

IUPAC4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(Nc2ccc(-c3ccc(N)cc3)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C21H19ClN2O3S/c1-13-11-19(20(28(2,26)27)12-18(13)21(22)25)24-17-9-5-15(6-10-17)14-3-7-16(23)8-4-14/h3-12,24H,23H2,1-2H3
InChIKeyQFGZCZVNTWAKDL-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.77
Rot. Bonds5

About 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride

4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride (PubChem CID 151575097) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride
PubChem CID151575097
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride
SMILESCc1cc(Nc2ccc(-c3ccc(N)cc3)cc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C21H19ClN2O3S/c1-13-11-19(20(28(2,26)27)12-18(13)21(22)25)24-17-9-5-15(6-10-17)14-3-7-16(23)8-4-14/h3-12,24H,23H2,1-2H3
InChIKeyQFGZCZVNTWAKDL-UHFFFAOYSA-N
XLogP4.77
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
CID 18930201
4-(4-fluorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10830024
2-methyl-5-methylsulfonyl-4-phenylbenzoyl chloride
CID 10542873
4-ethyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10801350
4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10643339
2-methyl-4-methylsulfinyl-5-methylsulfonylbenzoyl chloride
CID 18927431
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide
CID 18930160
4-ethoxy-2-methyl-5-methylsulfonylbenzoyl chloride
CID 10588538
methyl 3-(4-aminoanilino)-4-methylbenzoate
CID 4764130
1-[4-(4-amino-2-chloroanilino)phenyl]ethanone
CID 82302045
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride?
The IUPAC name of 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride (CID 151575097) is 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride.
What is the SMILES notation for 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride?
The canonical SMILES for 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride is Cc1cc(Nc2ccc(-c3ccc(N)cc3)cc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride?
The InChIKey is QFGZCZVNTWAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-11-19(20(28(2,26)27)12-18(13)21(22)25)24-17-9-5-15(6-10-17)14-3-7-16(23)8-4-14/h3-12,24H,23H2,1-2H3.
What are the key properties of 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride?
4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride has a molecular weight of 414.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenyl)anilino]-2-methyl-5-methylsulfonylbenzoyl chloride is sourced from PubChem (CID 151575097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).