2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

C14H18ClNO4S — CID 65398563

IUPAC2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)NCC1CCOC1
InChIInChI=1S/C14H18ClNO4S/c1-9-5-10(2)13(21(15,18)19)6-12(9)14(17)16-7-11-3-4-20-8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyGNLKFANDSADGCE-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.00
Rot. Bonds4

About 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65398563) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65398563
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)NCC1CCOC1
InChIInChI=1S/C14H18ClNO4S/c1-9-5-10(2)13(21(15,18)19)6-12(9)14(17)16-7-11-3-4-20-8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyGNLKFANDSADGCE-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65397219
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396644
2-ethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396832
3-methyl-4-(oxolan-3-ylmethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 79808782
2-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-5-sulfamoylbenzamide
CID 65387506
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 55659551
2-methyl-5-(morpholin-4-ylmethyl)-N-(oxolan-3-ylmethyl)benzamide
CID 70845928
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 63932911
5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368514
3-methyl-N-(oxolan-3-ylmethyl)-4-(propylamino)benzamide
CID 63211762
4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396604

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65398563) is 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1C(=O)NCC1CCOC1.
What is the InChIKey of 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is GNLKFANDSADGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-5-10(2)13(21(15,18)19)6-12(9)14(17)16-7-11-3-4-20-8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65398563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).