(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C29H33Cl2N3O6S — CID 125055075

IUPAC(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-10-11-22(30)16-25(21)31)28(35)18-34(26-8-6-7-9-27(26)40-5)41(37,38)24-14-12-23(39-4)13-15-24/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyXFDOZAMMXYXIHR-HXUWFJFHSA-N
MW622.57 g/mol
LogP5.15
Rot. Bonds12

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125055075) has the molecular formula C29H33Cl2N3O6S and a molecular weight of 622.57 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125055075
Molecular FormulaC29H33Cl2N3O6S
Molecular Weight622.57 g/mol
Exact Mass621.15
IUPAC Name(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-10-11-22(30)16-25(21)31)28(35)18-34(26-8-6-7-9-27(26)40-5)41(37,38)24-14-12-23(39-4)13-15-24/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeyXFDOZAMMXYXIHR-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

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697090
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132684758
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055108
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055099
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049469
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045309
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753904
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112597
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132756670
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125081853
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672553
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125055075) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c2ccccc2OC)cc1.
What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is XFDOZAMMXYXIHR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33Cl2N3O6S/c1-19(2)32-29(36)20(3)33(17-21-10-11-22(30)16-25(21)31)28(35)18-34(26-8-6-7-9-27(26)40-5)41(37,38)24-14-12-23(39-4)13-15-24/h6-16,19-20H,17-18H2,1-5H3,(H,32,36)/t20-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]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-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125055075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).