2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C26H27BrN2O4S — CID 43896966

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCc3ccccc32)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H27BrN2O4S/c1-18-10-12-20(13-11-18)29(34(31,32)21-14-15-25(33-2)23(27)16-21)17-26(30)28-24-9-5-7-19-6-3-4-8-22(19)24/h3-4,6,8,10-16,24H,5,7,9,17H2,1-2H3,(H,28,30)
InChIKeyLWDURUDDBSOIMC-UHFFFAOYSA-N
MW543.48 g/mol
LogP5.16
Rot. Bonds7

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 43896966) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID43896966
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC2CCCc3ccccc32)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H27BrN2O4S/c1-18-10-12-20(13-11-18)29(34(31,32)21-14-15-25(33-2)23(27)16-21)17-26(30)28-24-9-5-7-19-6-3-4-8-22(19)24/h3-4,6,8,10-16,24H,5,7,9,17H2,1-2H3,(H,28,30)
InChIKeyLWDURUDDBSOIMC-UHFFFAOYSA-N
XLogP5.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92683840
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28544301
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43894689
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28548010
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 53279185
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30213437
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30211446
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43894980
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28546713
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43895927
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30221208
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30229056

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 43896966) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCc3ccccc32)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is LWDURUDDBSOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-18-10-12-20(13-11-18)29(34(31,32)21-14-15-25(33-2)23(27)16-21)17-26(30)28-24-9-5-7-19-6-3-4-8-22(19)24/h3-4,6,8,10-16,24H,5,7,9,17H2,1-2H3,(H,28,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 543.48 g/mol, XLogP of 5.16, 7 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-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 43896966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).