2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

C28H34N2O3S — CID 30306138

IUPAC2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C28H34N2O3S/c1-20(2)15-27(24-9-7-6-8-10-24)29-28(31)19-30(25-17-22(4)16-23(5)18-25)34(32,33)26-13-11-21(3)12-14-26/h6-14,16-18,20,27H,15,19H2,1-5H3,(H,29,31)/t27-/m1/s1
InChIKeyWDBBIOIMIFCVBV-HHHXNRCGSA-N
MW478.66 g/mol
LogP5.71
Rot. Bonds9

About 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30306138) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID30306138
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C28H34N2O3S/c1-20(2)15-27(24-9-7-6-8-10-24)29-28(31)19-30(25-17-22(4)16-23(5)18-25)34(32,33)26-13-11-21(3)12-14-26/h6-14,16-18,20,27H,15,19H2,1-5H3,(H,29,31)/t27-/m1/s1
InChIKeyWDBBIOIMIFCVBV-HHHXNRCGSA-N
XLogP5.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 28567224
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 92678401
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92673496
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28632009

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 30306138) is 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](CC(C)C)c2ccccc2)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is WDBBIOIMIFCVBV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-20(2)15-27(24-9-7-6-8-10-24)29-28(31)19-30(25-17-22(4)16-23(5)18-25)34(32,33)26-13-11-21(3)12-14-26/h6-14,16-18,20,27H,15,19H2,1-5H3,(H,29,31)/t27-/m1/s1.
What are the key properties of 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 478.66 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30306138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).