2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C25H35N3O5S — CID 132678372

IUPAC2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-6-23(25(30)26-3)27(18-20-11-7-10-19(2)16-20)24(29)14-9-15-28(34(5,31)32)21-12-8-13-22(17-21)33-4/h7-8,10-13,16-17,23H,6,9,14-15,18H2,1-5H3,(H,26,30)
InChIKeyACRWQNLJLGBXGP-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.10
Rot. Bonds12

About 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132678372) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132678372
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-6-23(25(30)26-3)27(18-20-11-7-10-19(2)16-20)24(29)14-9-15-28(34(5,31)32)21-12-8-13-22(17-21)33-4/h7-8,10-13,16-17,23H,6,9,14-15,18H2,1-5H3,(H,26,30)
InChIKeyACRWQNLJLGBXGP-UHFFFAOYSA-N
XLogP3.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681760
2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132678384
2-[(3-methoxyphenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730319
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125067042
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132683685
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100690506
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132682809
(2R)-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501859
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132682865
(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125105484

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132678372) is 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is ACRWQNLJLGBXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-6-23(25(30)26-3)27(18-20-11-7-10-19(2)16-20)24(29)14-9-15-28(34(5,31)32)21-12-8-13-22(17-21)33-4/h7-8,10-13,16-17,23H,6,9,14-15,18H2,1-5H3,(H,26,30).
What are the key properties of 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 489.64 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132678372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).