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

C25H32ClN3O6S — CID 125077150

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32ClN3O6S/c1-5-36(32,33)29(21-10-11-22-23(12-21)35-16-34-22)15-24(30)28(14-19-6-8-20(26)9-7-19)18(4)25(31)27-13-17(2)3/h6-12,17-18H,5,13-16H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyQKHAWSPUWXLMPI-GOSISDBHSA-N
MW538.07 g/mol
LogP3.41
Rot. Bonds11

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

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125077150) has the molecular formula C25H32ClN3O6S and a molecular weight of 538.07 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125077150
Molecular FormulaC25H32ClN3O6S
Molecular Weight538.07 g/mol
Exact Mass537.17
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32ClN3O6S/c1-5-36(32,33)29(21-10-11-22-23(12-21)35-16-34-22)15-24(30)28(14-19-6-8-20(26)9-7-19)18(4)25(31)27-13-17(2)3/h6-12,17-18H,5,13-16H2,1-4H3,(H,27,31)/t18-/m1/s1
InChIKeyQKHAWSPUWXLMPI-GOSISDBHSA-N
XLogP3.41
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 53.41
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-(2-methylpropyl)propanamide
CID 125068541
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733821
(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-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132734780
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088845
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631661
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132681491
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733820
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 125066780
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 125054480
(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100575307
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100562984

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125077150) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1)[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]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is QKHAWSPUWXLMPI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32ClN3O6S/c1-5-36(32,33)29(21-10-11-22-23(12-21)35-16-34-22)15-24(30)28(14-19-6-8-20(26)9-7-19)18(4)25(31)27-13-17(2)3/h6-12,17-18H,5,13-16H2,1-4H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 538.07 g/mol, XLogP of 3.41, 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]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125077150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).