methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate

C23H24ClN3O8S — CID 170202907

IUPACmethyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C23H24ClN3O8S/c1-33-20(29)10-9-19(28)27-36(31,32)21-11-8-18(34-21)22(30)25-15-5-2-13(3-6-15)23-26-16-12-14(24)4-7-17(16)35-23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,25,30)(H,27,28)
InChIKeyHYXSVAATVNHHBX-UHFFFAOYSA-N
MW537.98 g/mol
LogP3.29
Rot. Bonds8

About methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate

methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate (PubChem CID 170202907) has the molecular formula C23H24ClN3O8S and a molecular weight of 537.98 g/mol. Its IUPAC name is methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
PubChem CID170202907
Molecular FormulaC23H24ClN3O8S
Molecular Weight537.98 g/mol
Exact Mass537.10
IUPAC Namemethyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C23H24ClN3O8S/c1-33-20(29)10-9-19(28)27-36(31,32)21-11-8-18(34-21)22(30)25-15-5-2-13(3-6-15)23-26-16-12-14(24)4-7-17(16)35-23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,25,30)(H,27,28)
InChIKeyHYXSVAATVNHHBX-UHFFFAOYSA-N
XLogP3.29
TPSA157.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate (CID 170202907) is methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate is COC(=O)CCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1.
What is the InChIKey of methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate?
The InChIKey is HYXSVAATVNHHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O8S/c1-33-20(29)10-9-19(28)27-36(31,32)21-11-8-18(34-21)22(30)25-15-5-2-13(3-6-15)23-26-16-12-14(24)4-7-17(16)35-23/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,25,30)(H,27,28).
What are the key properties of methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate?
methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate has a molecular weight of 537.98 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 170202907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).