2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C27H32N2O3S2 — CID 99953318

IUPAC2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-20(2)18-26(22-8-6-5-7-9-22)28-27(30)19-29(23-12-10-21(3)11-13-23)34(31,32)25-16-14-24(33-4)15-17-25/h5-17,20,26H,18-19H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyIHNAZQCIDHECCN-SANMLTNESA-N
MW496.70 g/mol
LogP5.82
Rot. Bonds10

About 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 99953318) has the molecular formula C27H32N2O3S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID99953318
Molecular FormulaC27H32N2O3S2
Molecular Weight496.70 g/mol
Exact Mass496.19
IUPAC Name2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-20(2)18-26(22-8-6-5-7-9-22)28-27(30)19-29(23-12-10-21(3)11-13-23)34(31,32)25-16-14-24(33-4)15-17-25/h5-17,20,26H,18-19H2,1-4H3,(H,28,30)/t26-/m0/s1
InChIKeyIHNAZQCIDHECCN-SANMLTNESA-N
XLogP5.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 92675322
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-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43900534
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43902437
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
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
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 2260812

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 99953318) is 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is IHNAZQCIDHECCN-SANMLTNESA-N. The full InChI is InChI=1S/C27H32N2O3S2/c1-20(2)18-26(22-8-6-5-7-9-22)28-27(30)19-29(23-12-10-21(3)11-13-23)34(31,32)25-16-14-24(33-4)15-17-25/h5-17,20,26H,18-19H2,1-4H3,(H,28,30)/t26-/m0/s1.
What are the key properties of 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 496.70 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 99953318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).