(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H33Cl2N3O6S — CID 125048000

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-11-13-24(30)25(31)15-21)28(35)18-34(41(37,38)23-9-7-6-8-10-23)26-16-22(39-4)12-14-27(26)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyLGHZHMGKJLRRJK-HXUWFJFHSA-N
MW622.57 g/mol
LogP5.15
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125048000) has the molecular formula C29H33Cl2N3O6S and a molecular weight of 622.57 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125048000
Molecular FormulaC29H33Cl2N3O6S
Molecular Weight622.57 g/mol
Exact Mass621.15
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-11-13-24(30)25(31)15-21)28(35)18-34(41(37,38)23-9-7-6-8-10-23)26-16-22(39-4)12-14-27(26)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyLGHZHMGKJLRRJK-HXUWFJFHSA-N
XLogP5.15
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699426
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065206
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057490
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048878
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699230
2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150916
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074710
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699530
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125101717
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100590986
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046098
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125048000) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LGHZHMGKJLRRJK-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-11-13-24(30)25(31)15-21)28(35)18-34(41(37,38)23-9-7-6-8-10-23)26-16-22(39-4)12-14-27(26)40-5/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 622.57 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125048000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).