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

C13H16ClNO4S — CID 43533927

IUPAC3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCC(NC(=O)c1cccc(S(=O)(=O)Cl)c1)C1CCCO1
InChIInChI=1S/C13H16ClNO4S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)20(14,17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,15,16)
InChIKeyDMPFNYNFHXRLMR-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.91
Rot. Bonds4

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

3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (PubChem CID 43533927) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
PubChem CID43533927
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCC(NC(=O)c1cccc(S(=O)(=O)Cl)c1)C1CCCO1
InChIInChI=1S/C13H16ClNO4S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)20(14,17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,15,16)
InChIKeyDMPFNYNFHXRLMR-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371520
3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371522
2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371905
3-[1-(oxolan-2-yl)ethylsulfamoyl]benzenesulfonyl chloride
CID 43533925
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
4-chloro-3-methylsulfonyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 35230890
N-[1-(oxolan-2-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 46573470
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2H-benzotriazole-5-carboxamide
CID 35246882
2-chloro-N-[1-(oxolan-2-yl)ethyl]-5-sulfamoylbenzamide
CID 60966372
N-[1-(oxolan-2-yl)ethyl]-3-propanoylbenzenesulfonamide
CID 60873458

Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (CID 43533927) is 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is CC(NC(=O)c1cccc(S(=O)(=O)Cl)c1)C1CCCO1.
What is the InChIKey of 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is DMPFNYNFHXRLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9(12-6-3-7-19-12)15-13(16)10-4-2-5-11(8-10)20(14,17)18/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 43533927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).