2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide

C24H33N3O5S — CID 132944084

IUPAC2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-5-20(24(29)25-2)26(18-19-12-7-6-8-13-19)23(28)16-11-17-27(33(4,30)31)21-14-9-10-15-22(21)32-3/h6-10,12-15,20H,5,11,16-18H2,1-4H3,(H,25,29)
InChIKeyDRRWCXMJSANRPP-UHFFFAOYSA-N
MW475.61 g/mol
LogP2.79
Rot. Bonds12

About 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide

2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide (PubChem CID 132944084) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
PubChem CID132944084
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H33N3O5S/c1-5-20(24(29)25-2)26(18-19-12-7-6-8-13-19)23(28)16-11-17-27(33(4,30)31)21-14-9-10-15-22(21)32-3/h6-10,12-15,20H,5,11,16-18H2,1-4H3,(H,25,29)
InChIKeyDRRWCXMJSANRPP-UHFFFAOYSA-N
XLogP2.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100542387
2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682601
4-(2-methoxy-N-methylsulfonylanilino)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132627208
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132677267
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132680451
N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682862
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132682624
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
N-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132944111
N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646538
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100568438

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide (CID 132944084) is 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?
The InChIKey is DRRWCXMJSANRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-5-20(24(29)25-2)26(18-19-12-7-6-8-13-19)23(28)16-11-17-27(33(4,30)31)21-14-9-10-15-22(21)32-3/h6-10,12-15,20H,5,11,16-18H2,1-4H3,(H,25,29).
What are the key properties of 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide?
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide has a molecular weight of 475.61 g/mol, XLogP of 2.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132944084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).