4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

C27H39N3O4S — CID 125082918

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H39N3O4S/c1-20(2)18-28-27(32)23(5)29(19-24-14-12-21(3)13-15-24)26(31)11-8-16-30(35(6,33)34)25-10-7-9-22(4)17-25/h7,9-10,12-15,17,20,23H,8,11,16,18-19H2,1-6H3,(H,28,32)/t23-/m1/s1
InChIKeyXCNLEHDTKQUKOR-HSZRJFAPSA-N
MW501.69 g/mol
LogP4.04
Rot. Bonds12

About 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide

4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125082918) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125082918
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C27H39N3O4S/c1-20(2)18-28-27(32)23(5)29(19-24-14-12-21(3)13-15-24)26(31)11-8-16-30(35(6,33)34)25-10-7-9-22(4)17-25/h7,9-10,12-15,17,20,23H,8,11,16,18-19H2,1-6H3,(H,28,32)/t23-/m1/s1
InChIKeyXCNLEHDTKQUKOR-HSZRJFAPSA-N
XLogP4.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132943722
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125081351
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071040
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730977
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125077891
(2R)-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125070209
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100735811
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125070669
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100605041
N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125082918) is 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is XCNLEHDTKQUKOR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20(2)18-28-27(32)23(5)29(19-24-14-12-21(3)13-15-24)26(31)11-8-16-30(35(6,33)34)25-10-7-9-22(4)17-25/h7,9-10,12-15,17,20,23H,8,11,16,18-19H2,1-6H3,(H,28,32)/t23-/m1/s1.
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).