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

C14H18ClNO4S — CID 65371905

IUPAC2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCc1ccc(C(=O)NC(C)C2CCCO2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H18ClNO4S/c1-9-5-6-11(8-13(9)21(15,18)19)14(17)16-10(2)12-4-3-7-20-12/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXLXVVIJCPLNKLL-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.22
Rot. Bonds4

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

2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (PubChem CID 65371905) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
PubChem CID65371905
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
SMILESCc1ccc(C(=O)NC(C)C2CCCO2)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H18ClNO4S/c1-9-5-6-11(8-13(9)21(15,18)19)14(17)16-10(2)12-4-3-7-20-12/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyXLXVVIJCPLNKLL-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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Related Compounds

4-chloro-3-methylsulfonyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 35230890
3-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 43533927
3-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371520
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
3,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 27233431
3-bromo-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride
CID 65371522
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 81459602
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
3-hydroxy-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 104627700
4-(chloromethyl)-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43533877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride (CID 65371905) is 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is Cc1ccc(C(=O)NC(C)C2CCCO2)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is XLXVVIJCPLNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-5-6-11(8-13(9)21(15,18)19)14(17)16-10(2)12-4-3-7-20-12/h5-6,8,10,12H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride?
2-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 2-methyl-5-[1-(oxolan-2-yl)ethylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 65371905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).