2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C25H34ClN3O5S — CID 132732195

IUPAC2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-21(25(31)27-15-18(2)3)28(16-19-10-8-7-9-11-19)24(30)17-29(35(5,32)33)22-14-20(26)12-13-23(22)34-4/h7-14,18,21H,6,15-17H2,1-5H3,(H,27,31)
InChIKeyGJLKLJCPRPSSIW-UHFFFAOYSA-N
MW524.08 g/mol
LogP3.69
Rot. Bonds12

About 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132732195) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132732195
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC Name2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-6-21(25(31)27-15-18(2)3)28(16-19-10-8-7-9-11-19)24(30)17-29(35(5,32)33)22-14-20(26)12-13-23(22)34-4/h7-14,18,21H,6,15-17H2,1-5H3,(H,27,31)
InChIKeyGJLKLJCPRPSSIW-UHFFFAOYSA-N
XLogP3.69
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101471
(2R)-2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524695
(2S)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715394
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152521
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132742941
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559553
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132683998
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132727542
N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132735680
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211705
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738731
2-[benzyl-[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212055

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132732195) is 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is GJLKLJCPRPSSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-6-21(25(31)27-15-18(2)3)28(16-19-10-8-7-9-11-19)24(30)17-29(35(5,32)33)22-14-20(26)12-13-23(22)34-4/h7-14,18,21H,6,15-17H2,1-5H3,(H,27,31).
What are the key properties of 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 524.08 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132732195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).