2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C25H35N3O6S — CID 132680710

IUPAC2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-16-26-25(30)21(7-2)27(17-19-12-14-20(33-3)15-13-19)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyTXAHMNQEWRHLNB-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.80
Rot. Bonds13

About 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132680710) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132680710
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-16-26-25(30)21(7-2)27(17-19-12-14-20(33-3)15-13-19)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyTXAHMNQEWRHLNB-UHFFFAOYSA-N
XLogP2.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132678325
(2S)-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560458
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678888
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100623248
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132682832
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132676218
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132944123
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624833
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132727033
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125105667
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100600323

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132680710) is 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is TXAHMNQEWRHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-6-16-26-25(30)21(7-2)27(17-19-12-14-20(33-3)15-13-19)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,21H,6-7,16-18H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 505.64 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132680710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).