2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride

C17H17Cl2NO3S — CID 86618346

IUPAC2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Cl)cc1
InChIInChI=1S/C17H17Cl2NO3S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3
InChIKeyDFNWPAKEOFTKCY-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.82
Rot. Bonds4

About 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride

2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride (PubChem CID 86618346) has the molecular formula C17H17Cl2NO3S and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
PubChem CID86618346
Molecular FormulaC17H17Cl2NO3S
Molecular Weight386.30 g/mol
Exact Mass385.03
IUPAC Name2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Cl)cc1
InChIInChI=1S/C17H17Cl2NO3S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3
InChIKeyDFNWPAKEOFTKCY-UHFFFAOYSA-N
XLogP4.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 177311382
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
N-[2-[1-[1-aminoethenyl(propan-2-yl)amino]ethenyl]-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 89300585
4-tert-butyl-N-[4-chloro-2-(2-methylsulfanylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10096486
4-chloro-2-[(4-methylphenyl)sulfonylamino]benzoyl chloride
CID 12750523
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
N-[4-chloro-2-(2,3,5,6-tetradeuterio-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]benzenesulfonamide
CID 72946928
4-tert-butyl-N-(4-chloro-2-pyridin-1-ium-4-ylsulfonylphenyl)benzenesulfonamide
CID 143141230
[2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorophenyl] 5-methyl-1H-pyrazole-3-carboxylate
CID 142784093

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride (CID 86618346) is 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Cl)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride?
The InChIKey is DFNWPAKEOFTKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3S/c1-17(2,3)11-4-7-13(8-5-11)24(22,23)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride?
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride has a molecular weight of 386.30 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride is sourced from PubChem (CID 86618346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).