3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride

C13H20ClNO4S2 — CID 63926914

IUPAC3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride
SMILESCC(C)CCC(C)NS(=O)(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H20ClNO4S2/c1-10(2)7-8-11(3)15-21(18,19)13-6-4-5-12(9-13)20(14,16)17/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyRNKUAEOMNFVJBF-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.72
Rot. Bonds7

About 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride

3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride (PubChem CID 63926914) has the molecular formula C13H20ClNO4S2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride
PubChem CID63926914
Molecular FormulaC13H20ClNO4S2
Molecular Weight353.89 g/mol
Exact Mass353.05
IUPAC Name3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride
SMILESCC(C)CCC(C)NS(=O)(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H20ClNO4S2/c1-10(2)7-8-11(3)15-21(18,19)13-6-4-5-12(9-13)20(14,16)17/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyRNKUAEOMNFVJBF-UHFFFAOYSA-N
XLogP2.72
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-(aminomethyl)-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43579029
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680
N-[(2R)-5-methylhexan-2-yl]naphthalene-2-sulfonamide
CID 31481331
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
3-chloro-N-(4-chlorobutan-2-yl)benzenesulfonamide
CID 83180571
4-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958176
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
N-(5-methylhexan-2-yl)naphthalene-1-sulfonamide
CID 114795789
3-(6-methylheptan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 61470964
3-(2-propan-2-yloxyethylsulfamoyl)benzenesulfonyl chloride
CID 104761565

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride (CID 63926914) is 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride is CC(C)CCC(C)NS(=O)(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride?
The InChIKey is RNKUAEOMNFVJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S2/c1-10(2)7-8-11(3)15-21(18,19)13-6-4-5-12(9-13)20(14,16)17/h4-6,9-11,15H,7-8H2,1-3H3.
What are the key properties of 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride?
3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride has a molecular weight of 353.89 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 63926914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).