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

C29H33Cl2N3O5S — CID 125055099

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-19(2)32-29(36)21(4)33(17-22-12-13-23(30)16-25(22)31)28(35)18-34(26-15-20(3)11-14-27(26)39-5)40(37,38)24-9-7-6-8-10-24/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)/t21-/m1/s1
InChIKeyXLMAMVDWROMQGK-OAQYLSRUSA-N
MW606.57 g/mol
LogP5.45
Rot. Bonds11

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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125055099) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID125055099
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-19(2)32-29(36)21(4)33(17-22-12-13-23(30)16-25(22)31)28(35)18-34(26-15-20(3)11-14-27(26)39-5)40(37,38)24-9-7-6-8-10-24/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)/t21-/m1/s1
InChIKeyXLMAMVDWROMQGK-OAQYLSRUSA-N
XLogP5.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100577248
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132753903
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
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695943
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125055075
(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-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696966
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697414
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067771
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051551
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050026

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 125055099) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is XLMAMVDWROMQGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-19(2)32-29(36)21(4)33(17-22-12-13-23(30)16-25(22)31)28(35)18-34(26-15-20(3)11-14-27(26)39-5)40(37,38)24-9-7-6-8-10-24/h6-16,19,21H,17-18H2,1-5H3,(H,32,36)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 606.57 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125055099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).