(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

C21H26N2O5S — CID 46815028

IUPAC(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)17-5-3-16(4-6-17)14-28-21(24)19-13-18(29(22,25)26)7-8-20(19)23-9-11-27-12-10-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,25,26)
InChIKeyBVABITXZVLXXCD-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.65
Rot. Bonds6

About (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (PubChem CID 46815028) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
PubChem CID46815028
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)17-5-3-16(4-6-17)14-28-21(24)19-13-18(29(22,25)26)7-8-20(19)23-9-11-27-12-10-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,25,26)
InChIKeyBVABITXZVLXXCD-UHFFFAOYSA-N
XLogP2.65
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815045
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570
[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815099
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
prop-2-enyl 2-morpholin-4-yl-5-propan-2-ylbenzoate
CID 143243225
2-(2-chlorophenoxy)ethyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815086
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 30080896
2-[methyl-(2-morpholin-4-yl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119358812
N-(2,2-diphenylethyl)-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 17415944
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
(4-methylphenyl)methyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 2626484
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (CID 46815028) is (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is CC(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The InChIKey is BVABITXZVLXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)17-5-3-16(4-6-17)14-28-21(24)19-13-18(29(22,25)26)7-8-20(19)23-9-11-27-12-10-23/h3-8,13,15H,9-12,14H2,1-2H3,(H2,22,25,26).
What are the key properties of (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate has a molecular weight of 418.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 46815028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).