N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C20H22N2O6S — CID 9036147

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-29(25,26)10-9-16(22-19(23)15-5-3-2-4-6-15)20(24)21-12-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t16-/m0/s1
InChIKeyJRMQTNMSWAYFTE-INIZCTEOSA-N
MW418.47 g/mol
LogP1.26
Rot. Bonds8

About N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 9036147) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID9036147
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O6S/c1-29(25,26)10-9-16(22-19(23)15-5-3-2-4-6-15)20(24)21-12-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t16-/m0/s1
InChIKeyJRMQTNMSWAYFTE-INIZCTEOSA-N
XLogP1.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-benzoylpiperazin-1-ium-1-yl)propanamide
CID 9223168
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 9036147) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JRMQTNMSWAYFTE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-29(25,26)10-9-16(22-19(23)15-5-3-2-4-6-15)20(24)21-12-14-7-8-17-18(11-14)28-13-27-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,24)(H,22,23)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 418.47 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9036147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).