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

C27H39N3O4S — CID 125078084

IUPAC4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccccc2C)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(19-24-15-13-21(3)14-16-24)26(31)12-9-17-30(35(6,33)34)25-11-8-7-10-22(25)4/h7-8,10-11,13-16,20,23H,9,12,17-19H2,1-6H3,(H,28,32)/t23-/m1/s1
InChIKeyRDCZFIADNYOXNY-HSZRJFAPSA-N
MW501.69 g/mol
LogP4.04
Rot. Bonds12

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

4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 125078084) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
PubChem CID125078084
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccccc2C)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(19-24-15-13-21(3)14-16-24)26(31)12-9-17-30(35(6,33)34)25-11-8-7-10-22(25)4/h7-8,10-11,13-16,20,23H,9,12,17-19H2,1-6H3,(H,28,32)/t23-/m1/s1
InChIKeyRDCZFIADNYOXNY-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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
4-(3-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125082918
N-benzyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132731671
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132731639
N-[(4-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132679198
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132740126
N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172174
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125081351
4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080566

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide (CID 125078084) is 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is RDCZFIADNYOXNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20(2)18-28-27(32)23(5)29(19-24-15-13-21(3)14-16-24)26(31)12-9-17-30(35(6,33)34)25-11-8-7-10-22(25)4/h7-8,10-11,13-16,20,23H,9,12,17-19H2,1-6H3,(H,28,32)/t23-/m1/s1.
What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide?
4-(2-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-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 125078084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).