2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H37N3O5S — CID 132726448

IUPAC2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-7-20-12-14-22(15-13-20)29(35(6,32)33)18-25(30)28(24(8-2)26(31)27-19(3)4)17-21-10-9-11-23(16-21)34-5/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyLWLVQLVWJKFBLW-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.36
Rot. Bonds12

About 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132726448) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132726448
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Name2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C26H37N3O5S/c1-7-20-12-14-22(15-13-20)29(35(6,32)33)18-25(30)28(24(8-2)26(31)27-19(3)4)17-21-10-9-11-23(16-21)34-5/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31)
InChIKeyLWLVQLVWJKFBLW-UHFFFAOYSA-N
XLogP3.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132739606
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132732986
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132944082
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132727552
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125090477
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132726998
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680731
2-[(3-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132745262
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100745172
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
(2S)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132726448) is 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is LWLVQLVWJKFBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-7-20-12-14-22(15-13-20)29(35(6,32)33)18-25(30)28(24(8-2)26(31)27-19(3)4)17-21-10-9-11-23(16-21)34-5/h9-16,19,24H,7-8,17-18H2,1-6H3,(H,27,31).
What are the key properties of 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 503.67 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132726448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).