2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

C23H31N3O5S — CID 132676201

IUPAC2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-6-21(23(28)24-3)25(15-18-10-8-7-9-17(18)2)22(27)16-26(32(5,29)30)19-11-13-20(31-4)14-12-19/h7-14,21H,6,15-16H2,1-5H3,(H,24,28)
InChIKeyZSIHQZPFTNLCLL-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.32
Rot. Bonds10

About 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132676201) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132676201
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O5S/c1-6-21(23(28)24-3)25(15-18-10-8-7-9-17(18)2)22(27)16-26(32(5,29)30)19-11-13-20(31-4)14-12-19/h7-14,21H,6,15-16H2,1-5H3,(H,24,28)
InChIKeyZSIHQZPFTNLCLL-UHFFFAOYSA-N
XLogP2.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132944042
N-methyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132673687
N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132685846
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054083
(2S)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100546078
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680431
2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132691929
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132690634
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125085154
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066270
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132676201) is 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is ZSIHQZPFTNLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-6-21(23(28)24-3)25(15-18-10-8-7-9-17(18)2)22(27)16-26(32(5,29)30)19-11-13-20(31-4)14-12-19/h7-14,21H,6,15-16H2,1-5H3,(H,24,28).
What are the key properties of 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 461.58 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132676201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).