2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide

C21H27BrN2O4S — CID 125074207

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C21H27BrN2O4S/c1-14(2)16(4)23-21(25)13-24(17-8-6-15(3)7-9-17)29(26,27)18-10-11-20(28-5)19(22)12-18/h6-12,14,16H,13H2,1-5H3,(H,23,25)/t16-/m1/s1
InChIKeyRHROXQKSJZAOCQ-MRXNPFEDSA-N
MW483.43 g/mol
LogP4.12
Rot. Bonds8

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 125074207) has the molecular formula C21H27BrN2O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID125074207
Molecular FormulaC21H27BrN2O4S
Molecular Weight483.43 g/mol
Exact Mass482.09
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C21H27BrN2O4S/c1-14(2)16(4)23-21(25)13-24(17-8-6-15(3)7-9-17)29(26,27)18-10-11-20(28-5)19(22)12-18/h6-12,14,16H,13H2,1-5H3,(H,23,25)/t16-/m1/s1
InChIKeyRHROXQKSJZAOCQ-MRXNPFEDSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
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
N-[(2R)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2260081
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 1343096
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881792
N-[(2S)-3-methylbutan-2-yl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 100562767
N-(3-methylbutan-2-yl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 133240950
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 125074207) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is RHROXQKSJZAOCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27BrN2O4S/c1-14(2)16(4)23-21(25)13-24(17-8-6-15(3)7-9-17)29(26,27)18-10-11-20(28-5)19(22)12-18/h6-12,14,16H,13H2,1-5H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 483.43 g/mol, XLogP of 4.12, 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-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 125074207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).