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

C21H19NO6S — CID 9160349

IUPACN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO6S/c1-14-5-2-3-6-16(14)21(23)22-12-20(18-7-4-10-26-18)29(24,25)15-8-9-17-19(11-15)28-13-27-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyHSCQXCLGTSSZGT-FQEVSTJZSA-N
MW413.45 g/mol
LogP3.26
Rot. Bonds6

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

N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide (PubChem CID 9160349) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide
PubChem CID9160349
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO6S/c1-14-5-2-3-6-16(14)21(23)22-12-20(18-7-4-10-26-18)29(24,25)15-8-9-17-19(11-15)28-13-27-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyHSCQXCLGTSSZGT-FQEVSTJZSA-N
XLogP3.26
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.26
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-methylbenzamide
CID 9160361
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9160400
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-(furan-2-yl)ethyl]-2-chloroacetamide
CID 9160281
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]cyclohexanecarboxamide
CID 9160257
N-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-2-fluorobenzamide
CID 22584447
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 20962937
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 26792820
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylbenzamide
CID 26818992
N-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 110315127
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-methylbenzamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide (CID 9160349) is N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide is Cc1ccccc1C(=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-methylbenzamide?
The InChIKey is HSCQXCLGTSSZGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-14-5-2-3-6-16(14)21(23)22-12-20(18-7-4-10-26-18)29(24,25)15-8-9-17-19(11-15)28-13-27-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide?
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-2-methylbenzamide has a molecular weight of 413.45 g/mol, XLogP of 3.26, 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-methylbenzamide is sourced from PubChem (CID 9160349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).