2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride

C12H13Cl2NO4S — CID 71384812

IUPAC2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
SMILESCc1ccc(S(=O)(=O)NC(CCC(=O)Cl)C(=O)Cl)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-8-2-4-9(5-3-8)20(18,19)15-10(12(14)17)6-7-11(13)16/h2-5,10,15H,6-7H2,1H3
InChIKeyLBKNGJSUHUEERP-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.95
Rot. Bonds7

About 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride

2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride (PubChem CID 71384812) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
PubChem CID71384812
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
SMILESCc1ccc(S(=O)(=O)NC(CCC(=O)Cl)C(=O)Cl)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-8-2-4-9(5-3-8)20(18,19)15-10(12(14)17)6-7-11(13)16/h2-5,10,15H,6-7H2,1H3
InChIKeyLBKNGJSUHUEERP-UHFFFAOYSA-N
XLogP1.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
(2R)-2-[(4-methylphenyl)sulfonylamino]-N,N'-dipropylpentanediamide
CID 7126519
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
(4R)-4-amino-4-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 67626596
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
N-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 35510552
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride (CID 71384812) is 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride is Cc1ccc(S(=O)(=O)NC(CCC(=O)Cl)C(=O)Cl)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride?
The InChIKey is LBKNGJSUHUEERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-8-2-4-9(5-3-8)20(18,19)15-10(12(14)17)6-7-11(13)16/h2-5,10,15H,6-7H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride?
2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride has a molecular weight of 338.21 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride is sourced from PubChem (CID 71384812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).