3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

C13H16ClNO4S — CID 82729228

IUPAC3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)NC1CCOC1C
InChIInChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)3-4-11(8)13(16)15-12-5-6-19-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyOABXJTFTKPOGIA-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.83
Rot. Bonds3

About 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82729228) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82729228
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1C(=O)NC1CCOC1C
InChIInChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)3-4-11(8)13(16)15-12-5-6-19-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,15,16)
InChIKeyOABXJTFTKPOGIA-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82726426
3-methyl-5-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82737601
3-methyl-4-[methyl-(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82736669
5-[(2-methyloxolan-3-yl)carbamoyl]-1H-pyrrole-3-sulfonyl chloride
CID 82735899
2-fluoro-4-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82725770
5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82731630
5-amino-2-methyl-N-(2-methyloxolan-3-yl)benzamide;hydrochloride
CID 120648019
2,4-dibromo-N-(2-methyloxolan-3-yl)benzamide
CID 103883477
4-bromo-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
2-fluoro-5-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82726276
3-hydroxy-2-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82829597
2-chloro-N-(2-methyloxolan-3-yl)furan-3-carboxamide
CID 106687114

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82729228) is 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1C(=O)NC1CCOC1C.
What is the InChIKey of 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is OABXJTFTKPOGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)3-4-11(8)13(16)15-12-5-6-19-9(12)2/h3-4,7,9,12H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82729228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).