(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C25H33Cl2N3O4S — CID 100592147

IUPAC(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-14-28-25(32)22(7-3)29(16-18-12-13-20(26)21(27)15-18)24(31)17-30(35(4,33)34)23-11-9-8-10-19(23)6-2/h8-13,15,22H,5-7,14,16-17H2,1-4H3,(H,28,32)/t22-/m1/s1
InChIKeyUWMYKTPPACQPNM-JOCHJYFZSA-N
MW542.53 g/mol
LogP4.66
Rot. Bonds12

About (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100592147) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100592147
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-14-28-25(32)22(7-3)29(16-18-12-13-20(26)21(27)15-18)24(31)17-30(35(4,33)34)23-11-9-8-10-19(23)6-2/h8-13,15,22H,5-7,14,16-17H2,1-4H3,(H,28,32)/t22-/m1/s1
InChIKeyUWMYKTPPACQPNM-JOCHJYFZSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592741
2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133256068
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736753
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide
CID 132686856
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690413
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125067212
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592109
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505490
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592993
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592369
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132737522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100592147) is (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is UWMYKTPPACQPNM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-5-14-28-25(32)22(7-3)29(16-18-12-13-20(26)21(27)15-18)24(31)17-30(35(4,33)34)23-11-9-8-10-19(23)6-2/h8-13,15,22H,5-7,14,16-17H2,1-4H3,(H,28,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100592147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).