3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride

C14H18ClNO4S — CID 65371520

IUPAC3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-6-11(8-12(7-9)21(15,18)19)14(17)16-10(2)13-4-3-5-20-13/h6-8,10,13H,3-5H2,1-2H3,(H,16,17)
InChIKeyDQADIHSTIUUTOY-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride

3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (PubChem CID 65371520) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
PubChem CID65371520
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-6-11(8-12(7-9)21(15,18)19)14(17)16-10(2)13-4-3-5-20-13/h6-8,10,13H,3-5H2,1-2H3,(H,16,17)
InChIKeyDQADIHSTIUUTOY-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (CID 65371520) is 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is Cc1cc(C(=O)NC(C)C2CCCO2)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is DQADIHSTIUUTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-6-11(8-12(7-9)21(15,18)19)14(17)16-10(2)13-4-3-5-20-13/h6-8,10,13H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).