3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride

C14H19Cl2NO3S — CID 107100677

IUPAC3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C14H19Cl2NO3S/c1-6-14(3,4)17(5)13(18)11-7-10(21(16,19)20)8-12(15)9(11)2/h7-8H,6H2,1-5H3
InChIKeyQWGFUMXTPDVEIA-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.84
Rot. Bonds4

About 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride

3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 107100677) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID107100677
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride
SMILESCCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C
InChIInChI=1S/C14H19Cl2NO3S/c1-6-14(3,4)17(5)13(18)11-7-10(21(16,19)20)8-12(15)9(11)2/h7-8H,6H2,1-5H3
InChIKeyQWGFUMXTPDVEIA-UHFFFAOYSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride (CID 107100677) is 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride is CCC(C)(C)N(C)C(=O)c1cc(S(=O)(=O)Cl)cc(Cl)c1C.
What is the InChIKey of 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is QWGFUMXTPDVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-6-14(3,4)17(5)13(18)11-7-10(21(16,19)20)8-12(15)9(11)2/h7-8H,6H2,1-5H3.
What are the key properties of 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride?
3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 352.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-[methyl(2-methylbutan-2-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 107100677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).