2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

C25H27BrN2O4S — CID 99130645

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H27BrN2O4S/c1-17-5-9-20(10-6-17)19(3)27-25(29)16-28(21-11-7-18(2)8-12-21)33(30,31)22-13-14-24(32-4)23(26)15-22/h5-15,19H,16H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyHLROMYGSKZWQJI-LJQANCHMSA-N
MW531.47 g/mol
LogP5.15
Rot. Bonds8

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 99130645) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID99130645
Molecular FormulaC25H27BrN2O4S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C25H27BrN2O4S/c1-17-5-9-20(10-6-17)19(3)27-25(29)16-28(21-11-7-18(2)8-12-21)33(30,31)22-13-14-24(32-4)23(26)15-22/h5-15,19H,16H2,1-4H3,(H,27,29)/t19-/m1/s1
InChIKeyHLROMYGSKZWQJI-LJQANCHMSA-N
XLogP5.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46763712
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43908509
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92681921
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30307440
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279303
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92684237
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43886583

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (CID 99130645) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is HLROMYGSKZWQJI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-17-5-9-20(10-6-17)19(3)27-25(29)16-28(21-11-7-18(2)8-12-21)33(30,31)22-13-14-24(32-4)23(26)15-22/h5-15,19H,16H2,1-4H3,(H,27,29)/t19-/m1/s1.
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 531.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 99130645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).