4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide

C27H32N2O3S — CID 28579235

IUPAC4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C27H32N2O3S/c1-20-16-17-22(3)25(19-20)29(33(4,31)32)18-10-15-26(30)28-27(23-12-6-5-7-13-23)24-14-9-8-11-21(24)2/h5-9,11-14,16-17,19,27H,10,15,18H2,1-4H3,(H,28,30)/t27-/m0/s1
InChIKeyDIHKMOLLNZYLCY-MHZLTWQESA-N
MW464.63 g/mol
LogP5.06
Rot. Bonds9

About 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide (PubChem CID 28579235) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
PubChem CID28579235
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc(C)c(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C27H32N2O3S/c1-20-16-17-22(3)25(19-20)29(33(4,31)32)18-10-15-26(30)28-27(23-12-6-5-7-13-23)24-14-9-8-11-21(24)2/h5-9,11-14,16-17,19,27H,10,15,18H2,1-4H3,(H,28,30)/t27-/m0/s1
InChIKeyDIHKMOLLNZYLCY-MHZLTWQESA-N
XLogP5.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
CID 43885295
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
4-(2-methoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 125052831
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100504476
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133256896
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885253
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide?
The IUPAC name of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide (CID 28579235) is 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide is Cc1ccc(C)c(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide?
The InChIKey is DIHKMOLLNZYLCY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-20-16-17-22(3)25(19-20)29(33(4,31)32)18-10-15-26(30)28-27(23-12-6-5-7-13-23)24-14-9-8-11-21(24)2/h5-9,11-14,16-17,19,27H,10,15,18H2,1-4H3,(H,28,30)/t27-/m0/s1.
What are the key properties of 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide?
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide has a molecular weight of 464.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide is sourced from PubChem (CID 28579235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).