(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

C22H28N2O5S — CID 46815045

IUPAC(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)17-6-4-16(5-7-17)15-29-21(25)19-14-18(30(23,26)27)8-9-20(19)24-10-12-28-13-11-24/h4-9,14H,10-13,15H2,1-3H3,(H2,23,26,27)
InChIKeyPMBLTDPNHWKHAI-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.83
Rot. Bonds5

About (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate

(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (PubChem CID 46815045) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
PubChem CID46815045
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
SMILESCC(C)(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1
InChIInChI=1S/C22H28N2O5S/c1-22(2,3)17-6-4-16(5-7-17)15-29-21(25)19-14-18(30(23,26)27)8-9-20(19)24-10-12-28-13-11-24/h4-9,14H,10-13,15H2,1-3H3,(H2,23,26,27)
InChIKeyPMBLTDPNHWKHAI-UHFFFAOYSA-N
XLogP2.83
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-propan-2-ylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815028
[3-(trifluoromethyl)phenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815099
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46818570
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
2-(2-chlorophenoxy)ethyl 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 46815086
(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
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 30080896
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 55375113
2-[methyl-(2-morpholin-4-yl-5-sulfamoylbenzoyl)amino]propanoic acid
CID 119358812
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543802

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate (CID 46815045) is (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is CC(C)(C)c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
The InChIKey is PMBLTDPNHWKHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-22(2,3)17-6-4-16(5-7-17)15-29-21(25)19-14-18(30(23,26)27)8-9-20(19)24-10-12-28-13-11-24/h4-9,14H,10-13,15H2,1-3H3,(H2,23,26,27).
What are the key properties of (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate?
(4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate has a molecular weight of 432.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-morpholin-4-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 46815045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).