2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide

C13H16ClNO4S — CID 146107312

IUPAC2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C2(NC(=O)CCl)CCOC2)cc1
InChIInChI=1S/C13H16ClNO4S/c1-20(17,18)11-4-2-10(3-5-11)13(6-7-19-9-13)15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyHATAKEOJHVFUQU-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.06
Rot. Bonds4

About 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide

2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide (PubChem CID 146107312) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide
PubChem CID146107312
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C2(NC(=O)CCl)CCOC2)cc1
InChIInChI=1S/C13H16ClNO4S/c1-20(17,18)11-4-2-10(3-5-11)13(6-7-19-9-13)15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyHATAKEOJHVFUQU-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide
CID 166403727
[3-(4-methylsulfonylphenyl)oxetan-3-yl]hydrazine
CID 116876306
2-chloro-N-(4-methyloxan-4-yl)acetamide
CID 18437326
3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane
CID 116871432
N-[4-[4-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]phenyl]oxan-4-yl]-2-chloroacetamide
CID 156734342
[3-(4-bromophenyl)oxolan-3-yl]carbamic acid
CID 130407616
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-(4-methylsulfonylphenyl)oxiran-2-ol
CID 139947405
2-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]acetamide
CID 43328952
[4-(4-methylsulfonylanilino)oxan-4-yl]methanol
CID 106299965
4-(4-methylsulfonylanilino)oxane-4-carboxylic acid
CID 78969434
4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130407709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide (CID 146107312) is 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide is CS(=O)(=O)c1ccc(C2(NC(=O)CCl)CCOC2)cc1.
What is the InChIKey of 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide?
The InChIKey is HATAKEOJHVFUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-20(17,18)11-4-2-10(3-5-11)13(6-7-19-9-13)15-12(16)8-14/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide?
2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide has a molecular weight of 317.79 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]acetamide is sourced from PubChem (CID 146107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).