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

C26H29BrN2O3S — CID 94863973

IUPAC2-(3-bromo-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(Br)c2)cc1
InChIInChI=1S/C26H29BrN2O3S/c1-19(2)16-25(21-8-5-4-6-9-21)28-26(30)18-29(23-11-7-10-22(27)17-23)33(31,32)24-14-12-20(3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30)/t25-/m1/s1
InChIKeyNCTLKPWJFVMGRD-RUZDIDTESA-N
MW529.50 g/mol
LogP5.86
Rot. Bonds9

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

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 94863973) has the molecular formula C26H29BrN2O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID94863973
Molecular FormulaC26H29BrN2O3S
Molecular Weight529.50 g/mol
Exact Mass528.11
IUPAC Name2-(3-bromo-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(Br)c2)cc1
InChIInChI=1S/C26H29BrN2O3S/c1-19(2)16-25(21-8-5-4-6-9-21)28-26(30)18-29(23-11-7-10-22(27)17-23)33(31,32)24-14-12-20(3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30)/t25-/m1/s1
InChIKeyNCTLKPWJFVMGRD-RUZDIDTESA-N
XLogP5.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 28635768
N-(3-methyl-1-phenylbutyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902239
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30305941
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 30306138
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-(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-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94863974
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30304078
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 99953318

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 94863973) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(3-bromo-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(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is NCTLKPWJFVMGRD-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29BrN2O3S/c1-19(2)16-25(21-8-5-4-6-9-21)28-26(30)18-29(23-11-7-10-22(27)17-23)33(31,32)24-14-12-20(3)13-15-24/h4-15,17,19,25H,16,18H2,1-3H3,(H,28,30)/t25-/m1/s1.
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 529.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 94863973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).