4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride

C13H20ClNO4S2 — CID 83142937

IUPAC4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
SMILESCC(CNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1)C(C)(C)C
InChIInChI=1S/C13H20ClNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyHXALYZAQIYDCIK-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.57
Rot. Bonds5

About 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride

4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride (PubChem CID 83142937) has the molecular formula C13H20ClNO4S2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
PubChem CID83142937
Molecular FormulaC13H20ClNO4S2
Molecular Weight353.89 g/mol
Exact Mass353.05
IUPAC Name4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride
SMILESCC(CNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1)C(C)(C)C
InChIInChI=1S/C13H20ClNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3
InChIKeyHXALYZAQIYDCIK-UHFFFAOYSA-N
XLogP2.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447
3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83142320
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147125
N-methyl-4-(2,3,3-trimethylbutylamino)benzenesulfonamide
CID 83144551
3-(1-aminoethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83143695
4-(3-methylbutan-2-ylsulfamoyl)benzenesulfonyl chloride
CID 43131428
4-bromo-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907719
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
4-(2,2,2-trifluoroethylsulfamoyl)benzenesulfonyl chloride
CID 43096777
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
3-(aminomethyl)-2,4-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145270

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride (CID 83142937) is 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride is CC(CNS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1)C(C)(C)C.
What is the InChIKey of 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride?
The InChIKey is HXALYZAQIYDCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S2/c1-10(13(2,3)4)9-15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride?
4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride has a molecular weight of 353.89 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 83142937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).