4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

C25H35N3O5S — CID 132678405

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-18-12-13-19(2)23(15-18)28(34(6,31)32)14-8-11-24(29)27(20(3)25(30)26-4)17-21-9-7-10-22(16-21)33-5/h7,9-10,12-13,15-16,20H,8,11,14,17H2,1-6H3,(H,26,30)
InChIKeyBUGSUNVHRRUAMV-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.02
Rot. Bonds11

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132678405) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132678405
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-18-12-13-19(2)23(15-18)28(34(6,31)32)14-8-11-24(29)27(20(3)25(30)26-4)17-21-9-7-10-22(16-21)33-5/h7,9-10,12-13,15-16,20H,8,11,14,17H2,1-6H3,(H,26,30)
InChIKeyBUGSUNVHRRUAMV-UHFFFAOYSA-N
XLogP3.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100510007
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500566
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549106
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096163
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132685984
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125047470
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132680131
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100607883
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106739
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125110719
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082950
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132616450

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide (CID 132678405) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is CNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is BUGSUNVHRRUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-18-12-13-19(2)23(15-18)28(34(6,31)32)14-8-11-24(29)27(20(3)25(30)26-4)17-21-9-7-10-22(16-21)33-5/h7,9-10,12-13,15-16,20H,8,11,14,17H2,1-6H3,(H,26,30).
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132678405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).