2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide

C21H27BrN2O4S — CID 100564056

IUPAC2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BrN2O4S/c1-5-28-19-10-8-18(9-11-19)24(14-21(25)23-16(4)15(2)3)29(26,27)20-12-6-17(22)7-13-20/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyZTOJXIOGNDZJLO-INIZCTEOSA-N
MW483.43 g/mol
LogP4.20
Rot. Bonds9

About 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide (PubChem CID 100564056) has the molecular formula C21H27BrN2O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
PubChem CID100564056
Molecular FormulaC21H27BrN2O4S
Molecular Weight483.43 g/mol
Exact Mass482.09
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H27BrN2O4S/c1-5-28-19-10-8-18(9-11-19)24(14-21(25)23-16(4)15(2)3)29(26,27)20-12-6-17(22)7-13-20/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyZTOJXIOGNDZJLO-INIZCTEOSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 30304216
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 100546093
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 50893049
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 94862181
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-propan-2-ylacetamide
CID 3130619
N-[1-(4-ethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43875282
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 28573328
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-pentan-3-ylacetamide
CID 53279171
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 5195720
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 133191245
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide (CID 100564056) is 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide is CCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide?
The InChIKey is ZTOJXIOGNDZJLO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27BrN2O4S/c1-5-28-19-10-8-18(9-11-19)24(14-21(25)23-16(4)15(2)3)29(26,27)20-12-6-17(22)7-13-20/h6-13,15-16H,5,14H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide?
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide has a molecular weight of 483.43 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(2S)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 100564056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).