3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide

C25H27NO4S — CID 2449996

IUPAC3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-5-25(3,4)20-9-13-22(14-10-20)30-23-15-11-21(12-16-23)26-31(28,29)24-8-6-7-19(17-24)18(2)27/h6-17,26H,5H2,1-4H3
InChIKeyAYHRGDOJWDOIIW-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.17
Rot. Bonds8

About 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide

3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide (PubChem CID 2449996) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide
PubChem CID2449996
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H27NO4S/c1-5-25(3,4)20-9-13-22(14-10-20)30-23-15-11-21(12-16-23)26-31(28,29)24-8-6-7-19(17-24)18(2)27/h6-17,26H,5H2,1-4H3
InChIKeyAYHRGDOJWDOIIW-UHFFFAOYSA-N
XLogP6.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
3-acetyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951365
3-acetyl-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042547
N-[4-[(3-acetylphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965624
N-(3-acetylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093218
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
3-[(4-acetylphenyl)sulfamoyl]-N,N-diethylbenzamide
CID 109065110
3-acetyl-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813585
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
methyl (2S)-2-[(3-acetylphenyl)sulfonylamino]-2-methylbutanoate
CID 94815589

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide (CID 2449996) is 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide is CCC(C)(C)c1ccc(Oc2ccc(NS(=O)(=O)c3cccc(C(C)=O)c3)cc2)cc1.
What is the InChIKey of 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide?
The InChIKey is AYHRGDOJWDOIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-5-25(3,4)20-9-13-22(14-10-20)30-23-15-11-21(12-16-23)26-31(28,29)24-8-6-7-19(17-24)18(2)27/h6-17,26H,5H2,1-4H3.
What are the key properties of 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide?
3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 2449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).