2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

C25H25N3O6S — CID 55571488

IUPAC2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4nc(C)oc4c3)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-4-32-20-10-12-22(13-11-20)35(30,31)28(3)19-6-8-21(9-7-19)33-16-25(29)27-18-5-14-23-24(15-18)34-17(2)26-23/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyHRMMHRCCEBHKKN-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.38
Rot. Bonds9

About 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (PubChem CID 55571488) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
PubChem CID55571488
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4nc(C)oc4c3)cc2)cc1
InChIInChI=1S/C25H25N3O6S/c1-4-32-20-10-12-22(13-11-20)35(30,31)28(3)19-6-8-21(9-7-19)33-16-25(29)27-18-5-14-23-24(15-18)34-17(2)26-23/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyHRMMHRCCEBHKKN-UHFFFAOYSA-N
XLogP4.38
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247226
N-(2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenoxy)acetamide
CID 110729012
4-[[2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]acetyl]amino]-N-methylbenzamide
CID 55333054
N-(1H-indazol-6-yl)-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 2359068
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(4-methylphenyl)acetamide
CID 17247012
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 17247227
N-(3-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]acetamide
CID 2332931
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2107143
N-(2-methyl-1,3-benzoxazol-6-yl)-3-phenoxypropanamide
CID 110729007
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 55335445
N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247189
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2335887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (CID 55571488) is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4nc(C)oc4c3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is HRMMHRCCEBHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-4-32-20-10-12-22(13-11-20)35(30,31)28(3)19-6-8-21(9-7-19)33-16-25(29)27-18-5-14-23-24(15-18)34-17(2)26-23/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 495.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 55571488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).