(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H31Cl2N3O6S — CID 125068541

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31Cl2N3O6S/c1-5-37(33,34)30(19-7-9-22-23(11-19)36-15-35-22)14-24(31)29(17(4)25(32)28-12-16(2)3)13-18-6-8-20(26)21(27)10-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyFOFQMXICWCBVAA-QGZVFWFLSA-N
MW572.51 g/mol
LogP4.07
Rot. Bonds11

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

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125068541) has the molecular formula C25H31Cl2N3O6S and a molecular weight of 572.51 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125068541
Molecular FormulaC25H31Cl2N3O6S
Molecular Weight572.51 g/mol
Exact Mass571.13
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H31Cl2N3O6S/c1-5-37(33,34)30(19-7-9-22-23(11-19)36-15-35-22)14-24(31)29(17(4)25(32)28-12-16(2)3)13-18-6-8-20(26)21(27)10-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyFOFQMXICWCBVAA-QGZVFWFLSA-N
XLogP4.07
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 54.07
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]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077150
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 125066780
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
CID 100507932
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
CID 132747576
2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-ethylpropanamide
CID 132689581
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717120
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733821
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733820
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132635344
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150958
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580206
(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729146

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125068541) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FOFQMXICWCBVAA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6S/c1-5-37(33,34)30(19-7-9-22-23(11-19)36-15-35-22)14-24(31)29(17(4)25(32)28-12-16(2)3)13-18-6-8-20(26)21(27)10-18/h6-11,16-17H,5,12-15H2,1-4H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 572.51 g/mol, XLogP of 4.07, 11 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]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).