methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate

C23H18ClNO5S — CID 142715876

IUPACmethyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H18ClNO5S/c1-29-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)30-23)31(27,28)18-9-7-17(24)8-10-18/h2-3,5-12,14H,4,13H2,1H3
InChIKeyPWWMSSARJPDVTM-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.09
Rot. Bonds6

About methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate

methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate (PubChem CID 142715876) has the molecular formula C23H18ClNO5S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate
PubChem CID142715876
Molecular FormulaC23H18ClNO5S
Molecular Weight455.92 g/mol
Exact Mass455.06
IUPAC Namemethyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H18ClNO5S/c1-29-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)30-23)31(27,28)18-9-7-17(24)8-10-18/h2-3,5-12,14H,4,13H2,1H3
InChIKeyPWWMSSARJPDVTM-UHFFFAOYSA-N
XLogP5.09
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate with MolForge

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Related Compounds

4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenol
CID 142716097
(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
CID 110494619
N-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-(4-methoxyphenyl)acetamide
CID 7326619
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 21149529
2-(3-chlorophenyl)-6-[[2-(3-chlorophenyl)-1,3-benzoxazol-6-yl]sulfonyl]-1,3-benzoxazole
CID 141112908
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
5-(4-chlorophenyl)-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 17078844
ethyl 2-[4-[6-(4-chlorophenyl)sulfinyl-1,3-benzoxazol-2-yl]phenyl]acetate
CID 142715967
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-3-(4-methoxyphenyl)propanamide
CID 17360136
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate (CID 142715876) is methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2nc3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate?
The InChIKey is PWWMSSARJPDVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5S/c1-29-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)30-23)31(27,28)18-9-7-17(24)8-10-18/h2-3,5-12,14H,4,13H2,1H3.
What are the key properties of methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate?
methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate has a molecular weight of 455.92 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 142715876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).