2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

C22H24ClN3O6S — CID 2571832

IUPAC2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN3O6S/c1-25(13-14-3-6-19-20(11-14)32-9-8-31-19)22(28)18(7-10-33-2)24-21(27)16-5-4-15(26(29)30)12-17(16)23/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyUDBNNSKFTJSJLE-GOSISDBHSA-N
MW493.97 g/mol
LogP3.53
Rot. Bonds9

About 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 2571832) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID2571832
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24ClN3O6S/c1-25(13-14-3-6-19-20(11-14)32-9-8-31-19)22(28)18(7-10-33-2)24-21(27)16-5-4-15(26(29)30)12-17(16)23/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyUDBNNSKFTJSJLE-GOSISDBHSA-N
XLogP3.53
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982800
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
2,4-dichloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55454671
(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55603428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 2571832) is 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is UDBNNSKFTJSJLE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-25(13-14-3-6-19-20(11-14)32-9-8-31-19)22(28)18(7-10-33-2)24-21(27)16-5-4-15(26(29)30)12-17(16)23/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 493.97 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-1-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2571832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).