2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

C25H35N3O6S — CID 132680720

IUPAC2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-7-21(25(30)26-8-2)27(16-19-11-9-18(3)10-12-19)24(29)17-28(35(6,31)32)20-13-14-22(33-4)23(15-20)34-5/h9-15,21H,7-8,16-17H2,1-6H3,(H,26,30)
InChIKeyOBAWWROSKKTODO-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.72
Rot. Bonds12

About 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132680720) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132680720
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-7-21(25(30)26-8-2)27(16-19-11-9-18(3)10-12-19)24(29)17-28(35(6,31)32)20-13-14-22(33-4)23(15-20)34-5/h9-15,21H,7-8,16-17H2,1-6H3,(H,26,30)
InChIKeyOBAWWROSKKTODO-UHFFFAOYSA-N
XLogP2.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132692963
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132684016
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132944141
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558760
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132944123
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132682107
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132675962
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100665672
2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680721
(2S)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729750
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681194
(2S)-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559583

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132680720) is 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is OBAWWROSKKTODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-7-21(25(30)26-8-2)27(16-19-11-9-18(3)10-12-19)24(29)17-28(35(6,31)32)20-13-14-22(33-4)23(15-20)34-5/h9-15,21H,7-8,16-17H2,1-6H3,(H,26,30).
What are the key properties of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 505.64 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132680720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).