methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate

C31H36N2O6S — CID 70031675

IUPACmethyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C1CCCC(N(Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C31H36N2O6S/c1-22(34)33(21-23-8-5-4-6-9-23)27-11-7-10-26(20-27)30(31(35)39-3)32-40(36,37)29-18-14-25(15-19-29)24-12-16-28(38-2)17-13-24/h4-6,8-9,12-19,26-27,30,32H,7,10-11,20-21H2,1-3H3
InChIKeyBUAJPTIKFRGMJY-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.79
Rot. Bonds10

About methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate

methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate (PubChem CID 70031675) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate
PubChem CID70031675
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Namemethyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C1CCCC(N(Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C31H36N2O6S/c1-22(34)33(21-23-8-5-4-6-9-23)27-11-7-10-26(20-27)30(31(35)39-3)32-40(36,37)29-18-14-25(15-19-29)24-12-16-28(38-2)17-13-24/h4-6,8-9,12-19,26-27,30,32H,7,10-11,20-21H2,1-3H3
InChIKeyBUAJPTIKFRGMJY-UHFFFAOYSA-N
XLogP4.79
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate with MolForge

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Related Compounds

2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 10121172
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
CID 91120603
methyl (2S)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 87040440
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 11070986
N-cyclopropyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 113052187
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
CID 70236207
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 34247715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate (CID 70031675) is methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C1CCCC(N(Cc2ccccc2)C(C)=O)C1.
What is the InChIKey of methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate?
The InChIKey is BUAJPTIKFRGMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-22(34)33(21-23-8-5-4-6-9-23)27-11-7-10-26(20-27)30(31(35)39-3)32-40(36,37)29-18-14-25(15-19-29)24-12-16-28(38-2)17-13-24/h4-6,8-9,12-19,26-27,30,32H,7,10-11,20-21H2,1-3H3.
What are the key properties of methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate?
methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate has a molecular weight of 564.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[acetyl(benzyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 70031675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).