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

C18H21NO6S — CID 9160245

IUPACN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO6S/c1-18(2,3)17(20)19-10-16(14-5-4-8-23-14)26(21,22)12-6-7-13-15(9-12)25-11-24-13/h4-9,16H,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyJSFKMMLMZAPTED-INIZCTEOSA-N
MW379.43 g/mol
LogP2.69
Rot. Bonds5

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

N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 9160245) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID9160245
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO6S/c1-18(2,3)17(20)19-10-16(14-5-4-8-23-14)26(21,22)12-6-7-13-15(9-12)25-11-24-13/h4-9,16H,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyJSFKMMLMZAPTED-INIZCTEOSA-N
XLogP2.69
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-chloroacetamide
CID 9160281
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9160400
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 9160739
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
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]cyclohexanecarboxamide
CID 9160257
N-[(2S)-2-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 7268165
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-pyridin-3-ylethyl]-2,2-dimethylpropanamide
CID 9158175
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-2-methylpropanamide
CID 7268134
N-[1-(furan-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110731592
N'-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-ethyloxamide
CID 9161190

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide (CID 9160245) is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)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]-2,2-dimethylpropanamide?
The InChIKey is JSFKMMLMZAPTED-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-18(2,3)17(20)19-10-16(14-5-4-8-23-14)26(21,22)12-6-7-13-15(9-12)25-11-24-13/h4-9,16H,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide?
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 379.43 g/mol, XLogP of 2.69, 5 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 9160245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).