4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C26H37N3O4S — CID 125055152

IUPAC4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C
InChIInChI=1S/C26H37N3O4S/c1-19(2)27-26(31)22(5)28(18-23-14-9-7-12-20(23)3)25(30)16-11-17-29(34(6,32)33)24-15-10-8-13-21(24)4/h7-10,12-15,19,22H,11,16-18H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyXZLBZYICIASWKP-JOCHJYFZSA-N
MW487.67 g/mol
LogP3.79
Rot. Bonds11

About 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125055152) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID125055152
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C
InChIInChI=1S/C26H37N3O4S/c1-19(2)27-26(31)22(5)28(18-23-14-9-7-12-20(23)3)25(30)16-11-17-29(34(6,32)33)24-15-10-8-13-21(24)4/h7-10,12-15,19,22H,11,16-18H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyXZLBZYICIASWKP-JOCHJYFZSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132943716
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125054571
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125066362
2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675976
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125050508
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100531283
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125065691
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133201457
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678007
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132944400
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125055152) is 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1ccccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C.
What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is XZLBZYICIASWKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-19(2)27-26(31)22(5)28(18-23-14-9-7-12-20(23)3)25(30)16-11-17-29(34(6,32)33)24-15-10-8-13-21(24)4/h7-10,12-15,19,22H,11,16-18H2,1-6H3,(H,27,31)/t22-/m1/s1.
What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?
4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125055152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).