methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate

C35H39N3O7S — CID 139988665

About methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 139988665) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
• PubChem CID: 139988665
• Molecular Formula: C35H39N3O7S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.25
• IUPAC Name: methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(OCN2CCCC2S(=O)(=O)c2ccc(C(=O)Cc3ccc4nc(Nc5ccccc5C)oc4c3)cc2)CC1
• InChI: InChI=1S/C35H39N3O7S/c1-23-6-3-4-7-29(23)36-35-37-30-18-9-24(21-32(30)45-35)20-31(39)25-12-16-28(17-13-25)46(41,42)33-8-5-19-38(33)22-44-27-14-10-26(11-15-27)34(40)43-2/h3-4,6-7,9,12-13,16-18,21,26-27,33H,5,8,10-11,14-15,19-20,22H2,1-2H3,(H,36,37)
• InChIKey: QOKKJWYGHUJYQZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 128.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate (CID 139988665) is methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCN2CCCC2S(=O)(=O)c2ccc(C(=O)Cc3ccc4nc(Nc5ccccc5C)oc4c3)cc2)CC1.

What is the InChIKey of methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?

The InChIKey is QOKKJWYGHUJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-23-6-3-4-7-29(23)36-35-37-30-18-9-24(21-32(30)45-35)20-31(39)25-12-16-28(17-13-25)46(41,42)33-8-5-19-38(33)22-44-27-14-10-26(11-15-27)34(40)43-2/h3-4,6-7,9,12-13,16-18,21,26-27,33H,5,8,10-11,14-15,19-20,22H2,1-2H3,(H,36,37).

What are the key properties of methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?

methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 645.78 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[4-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]phenyl]sulfonylpyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 139988665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).