(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide

C24H23BrN2O5S — CID 98398658

IUPAC(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide
SMILESCc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C24H23BrN2O5S/c1-16-13-18(7-9-20(16)25)26-24(28)21(14-17-5-3-2-4-6-17)27-33(29,30)19-8-10-22-23(15-19)32-12-11-31-22/h2-10,13,15,21,27H,11-12,14H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyOFHADSBLXAGYDE-OAQYLSRUSA-N
MW531.43 g/mol
LogP4.06
Rot. Bonds7

About (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide

(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 98398658) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide
PubChem CID98398658
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC Name(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide
SMILESCc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Br
InChIInChI=1S/C24H23BrN2O5S/c1-16-13-18(7-9-20(16)25)26-24(28)21(14-17-5-3-2-4-6-17)27-33(29,30)19-8-10-22-23(15-19)32-12-11-31-22/h2-10,13,15,21,27H,11-12,14H2,1H3,(H,26,28)/t21-/m1/s1
InChIKeyOFHADSBLXAGYDE-OAQYLSRUSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538526
(2R)-N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541703
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28540140
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
CID 22691303
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28541662
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide?
The IUPAC name of (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide (CID 98398658) is (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide is Cc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1Br.
What is the InChIKey of (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is OFHADSBLXAGYDE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-16-13-18(7-9-20(16)25)26-24(28)21(14-17-5-3-2-4-6-17)27-33(29,30)19-8-10-22-23(15-19)32-12-11-31-22/h2-10,13,15,21,27H,11-12,14H2,1H3,(H,26,28)/t21-/m1/s1.
What are the key properties of (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide?
(2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 531.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-3-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 98398658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).