4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride

C14H12ClNO3S — CID 22769330

IUPAC4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride
SMILESCc1ccc(S(=O)(=O)c2cc(N)ccc2C(=O)Cl)cc1
InChIInChI=1S/C14H12ClNO3S/c1-9-2-5-11(6-3-9)20(18,19)13-8-10(16)4-7-12(13)14(15)17/h2-8H,16H2,1H3
InChIKeyCQXAVRPILLCIRR-UHFFFAOYSA-N
MW309.77 g/mol
LogP2.79
Rot. Bonds3

About 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride

4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride (PubChem CID 22769330) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride
PubChem CID22769330
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride
SMILESCc1ccc(S(=O)(=O)c2cc(N)ccc2C(=O)Cl)cc1
InChIInChI=1S/C14H12ClNO3S/c1-9-2-5-11(6-3-9)20(18,19)13-8-10(16)4-7-12(13)14(15)17/h2-8H,16H2,1H3
InChIKeyCQXAVRPILLCIRR-UHFFFAOYSA-N
XLogP2.79
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
2-(4-methylphenyl)sulfonylbenzohydrazide;molecular nitrogen
CID 86749256
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
3,4-bis-(4-methylphenyl)sulfonyl-2-propanoylbenzamide
CID 175715967
4-chloro-2-[(4-methylphenyl)sulfonylamino]benzoyl chloride
CID 12750523
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-amino-2-(dimethylsulfamoyl)benzamide
CID 162727252
5-amino-2-chlorobenzoyl chloride
CID 86092283
(4-methylphenyl)sulfonylformyl chloride
CID 12530344

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride?
The IUPAC name of 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride (CID 22769330) is 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride.
What is the SMILES notation for 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride?
The canonical SMILES for 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride is Cc1ccc(S(=O)(=O)c2cc(N)ccc2C(=O)Cl)cc1.
What is the InChIKey of 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride?
The InChIKey is CQXAVRPILLCIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-9-2-5-11(6-3-9)20(18,19)13-8-10(16)4-7-12(13)14(15)17/h2-8H,16H2,1H3.
What are the key properties of 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride?
4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride has a molecular weight of 309.77 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-methylphenyl)sulfonylbenzoyl chloride is sourced from PubChem (CID 22769330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).