2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride

C17H17Cl2NO3S — CID 91353524

IUPAC2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
SMILESCC(C)CN(c1ccc(Cl)cc1C(=O)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17Cl2NO3S/c1-12(2)11-20(24(22,23)14-6-4-3-5-7-14)16-9-8-13(18)10-15(16)17(19)21/h3-10,12H,11H2,1-2H3
InChIKeyNWCLZCNPRULADT-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.57
Rot. Bonds6

About 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride

2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride (PubChem CID 91353524) has the molecular formula C17H17Cl2NO3S and a molecular weight of 386.30 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
PubChem CID91353524
Molecular FormulaC17H17Cl2NO3S
Molecular Weight386.30 g/mol
Exact Mass385.03
IUPAC Name2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
SMILESCC(C)CN(c1ccc(Cl)cc1C(=O)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H17Cl2NO3S/c1-12(2)11-20(24(22,23)14-6-4-3-5-7-14)16-9-8-13(18)10-15(16)17(19)21/h3-10,12H,11H2,1-2H3
InChIKeyNWCLZCNPRULADT-UHFFFAOYSA-N
XLogP4.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(3-methylbutyl)acetamide
CID 21372651
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-(3-methylbutyl)acetamide
CID 126270307
N-(2,5-dichlorophenyl)-N-[3-(dimethylamino)-2-hydroxypropyl]benzenesulfonamide
CID 3806054
4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
CID 22621087
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305010
3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 91386899
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 126275595
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[(2R)-2-hydroxy-3-methylbutyl]benzenesulfonamide
CID 139932053
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N,N-dibenzylacetamide
CID 30170000
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 92672309
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43892979

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride?
The IUPAC name of 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride (CID 91353524) is 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride.
What is the SMILES notation for 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride?
The canonical SMILES for 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride is CC(C)CN(c1ccc(Cl)cc1C(=O)Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride?
The InChIKey is NWCLZCNPRULADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3S/c1-12(2)11-20(24(22,23)14-6-4-3-5-7-14)16-9-8-13(18)10-15(16)17(19)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride?
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride has a molecular weight of 386.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride is sourced from PubChem (CID 91353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).