4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate

C15H23NO4S — CID 65382054

IUPAC4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
SMILESCCc1ccc(C(=O)OC(C)CC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-5-12-6-7-13(9-14(12)21(16,18)19)15(17)20-11(4)8-10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H2,16,18,19)
InChIKeyMAWKDEOWOQEXLY-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.49
Rot. Bonds6

About 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate

4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate (PubChem CID 65382054) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
PubChem CID65382054
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
SMILESCCc1ccc(C(=O)OC(C)CC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C15H23NO4S/c1-5-12-6-7-13(9-14(12)21(16,18)19)15(17)20-11(4)8-10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H2,16,18,19)
InChIKeyMAWKDEOWOQEXLY-UHFFFAOYSA-N
XLogP2.49
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
4-ethyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65374609
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
CID 103491207
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819
4-methylpentan-2-yl 5-sulfamoylthiophene-3-carboxylate
CID 65382673
N-(2,3-dimethylbutyl)-4-ethyl-3-sulfamoylbenzamide
CID 65379984
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
4-methylpentan-2-yl 2,6-dichloro-3-sulfamoylbenzoate
CID 65379835
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate?
The IUPAC name of 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate (CID 65382054) is 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate?
The canonical SMILES for 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate is CCc1ccc(C(=O)OC(C)CC(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate?
The InChIKey is MAWKDEOWOQEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-12-6-7-13(9-14(12)21(16,18)19)15(17)20-11(4)8-10(2)3/h6-7,9-11H,5,8H2,1-4H3,(H2,16,18,19).
What are the key properties of 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate?
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate has a molecular weight of 313.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate is sourced from PubChem (CID 65382054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).