N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide

C15H14ClNO6S — CID 9160281

IUPACN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide
SMILESO=C(CCl)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO6S/c16-7-15(18)17-8-14(12-2-1-5-21-12)24(19,20)10-3-4-11-13(6-10)23-9-22-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyVOAXXMGENWVOIU-AWEZNQCLSA-N
MW371.80 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide

N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide (PubChem CID 9160281) has the molecular formula C15H14ClNO6S and a molecular weight of 371.80 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide
PubChem CID9160281
Molecular FormulaC15H14ClNO6S
Molecular Weight371.80 g/mol
Exact Mass371.02
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide
SMILESO=C(CCl)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14ClNO6S/c16-7-15(18)17-8-14(12-2-1-5-21-12)24(19,20)10-3-4-11-13(6-10)23-9-22-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyVOAXXMGENWVOIU-AWEZNQCLSA-N
XLogP1.88
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylpropanamide
CID 9160195
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 9160245
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
CID 9162432
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]cyclohexanecarboxamide
CID 9160257
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9160400
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide
CID 9160349
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide
CID 9160361
2-chloro-N-[(2S)-2-(furan-2-yl)-2-(4-propan-2-ylphenyl)sulfonylethyl]acetamide
CID 9161526
N'-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-ethyloxamide
CID 9161190
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 9160739
4-chloro-N-[2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 22584561
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-2-methylpropanamide
CID 7268134

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide (CID 9160281) is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide is O=C(CCl)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide?
The InChIKey is VOAXXMGENWVOIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14ClNO6S/c16-7-15(18)17-8-14(12-2-1-5-21-12)24(19,20)10-3-4-11-13(6-10)23-9-22-11/h1-6,14H,7-9H2,(H,17,18)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide?
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide has a molecular weight of 371.80 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-chloroacetamide is sourced from PubChem (CID 9160281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).