(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

C22H26BrN3O6S — CID 125054480

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26BrN3O6S/c1-4-33(29,30)26(18-9-10-19-20(11-18)32-14-31-19)13-21(27)25(15(2)22(28)24-3)12-16-5-7-17(23)8-6-16/h5-11,15H,4,12-14H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyZXFKTCISWDWGGO-OAHLLOKOSA-N
MW540.44 g/mol
LogP2.50
Rot. Bonds9

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 125054480) has the molecular formula C22H26BrN3O6S and a molecular weight of 540.44 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
PubChem CID125054480
Molecular FormulaC22H26BrN3O6S
Molecular Weight540.44 g/mol
Exact Mass539.07
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H26BrN3O6S/c1-4-33(29,30)26(18-9-10-19-20(11-18)32-14-31-19)13-21(27)25(15(2)22(28)24-3)12-16-5-7-17(23)8-6-16/h5-11,15H,4,12-14H2,1-3H3,(H,24,28)/t15-/m1/s1
InChIKeyZXFKTCISWDWGGO-OAHLLOKOSA-N
XLogP2.50
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 125066780
(2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
CID 100576999
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676147
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125104473
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100651544
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151972
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077150
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132731337
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 100616829
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626143
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682536
N-[(4-bromophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100654348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide (CID 125054480) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is ZXFKTCISWDWGGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26BrN3O6S/c1-4-33(29,30)26(18-9-10-19-20(11-18)32-14-31-19)13-21(27)25(15(2)22(28)24-3)12-16-5-7-17(23)8-6-16/h5-11,15H,4,12-14H2,1-3H3,(H,24,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 540.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125054480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).