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

C27H32N2O3S — CID 28635768

IUPAC2-(3-methyl-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)c2cccc(C)c2)cc1
InChIInChI=1S/C27H32N2O3S/c1-20(2)17-26(23-10-6-5-7-11-23)28-27(30)19-29(24-12-8-9-22(4)18-24)33(31,32)25-15-13-21(3)14-16-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m1/s1
InChIKeyIUALXHWWLDDSSL-AREMUKBSSA-N
MW464.63 g/mol
LogP5.40
Rot. Bonds9

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

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 28635768) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID28635768
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-(3-methyl-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)c2cccc(C)c2)cc1
InChIInChI=1S/C27H32N2O3S/c1-20(2)17-26(23-10-6-5-7-11-23)28-27(30)19-29(24-12-8-9-22(4)18-24)33(31,32)25-15-13-21(3)14-16-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m1/s1
InChIKeyIUALXHWWLDDSSL-AREMUKBSSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94863973
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92682522
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43875315
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902492
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 92678401
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28632010
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28632009
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 28635768) is 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(3-methyl-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)c2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is IUALXHWWLDDSSL-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-20(2)17-26(23-10-6-5-7-11-23)28-27(30)19-29(24-12-8-9-22(4)18-24)33(31,32)25-15-13-21(3)14-16-25/h5-16,18,20,26H,17,19H2,1-4H3,(H,28,30)/t26-/m1/s1.
What are the key properties of 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 464.63 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 28635768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).