[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate

C22H26N2O6S — CID 30080896

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1C
InChIInChI=1S/C22H26N2O6S/c1-14-4-5-17(12-15(14)2)21(25)16(3)30-22(26)19-13-18(31(23,27)28)6-7-20(19)24-8-10-29-11-9-24/h4-7,12-13,16H,8-11H2,1-3H3,(H2,23,27,28)/t16-/m1/s1
InChIKeyFBZKEMWQGRGFEI-MRXNPFEDSA-N
MW446.53 g/mol
LogP2.22
Rot. Bonds6

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate (PubChem CID 30080896) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
PubChem CID30080896
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1C
InChIInChI=1S/C22H26N2O6S/c1-14-4-5-17(12-15(14)2)21(25)16(3)30-22(26)19-13-18(31(23,27)28)6-7-20(19)24-8-10-29-11-9-24/h4-7,12-13,16H,8-11H2,1-3H3,(H2,23,27,28)/t16-/m1/s1
InChIKeyFBZKEMWQGRGFEI-MRXNPFEDSA-N
XLogP2.22
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
(1-methoxy-1-oxopropan-2-yl) 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109188
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 22109208
(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815028
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
2-[methyl-(2-morpholin-4-yl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119358812
(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815045
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
ethyl 5-[(3,4-dimethylbenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4903199
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate (CID 30080896) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
The InChIKey is FBZKEMWQGRGFEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14-4-5-17(12-15(14)2)21(25)16(3)30-22(26)19-13-18(31(23,27)28)6-7-20(19)24-8-10-29-11-9-24/h4-7,12-13,16H,8-11H2,1-3H3,(H2,23,27,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate has a molecular weight of 446.53 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 30080896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).