1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate

C13H19NO6S — CID 103491207

IUPAC1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19NO6S/c1-4-19-8-9(2)20-13(15)10-5-6-11(18-3)12(7-10)21(14,16)17/h5-7,9H,4,8H2,1-3H3,(H2,14,16,17)
InChIKeyVTYAPURJEMQAFP-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.92
Rot. Bonds7

About 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate

1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate (PubChem CID 103491207) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
PubChem CID103491207
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
SMILESCCOCC(C)OC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H19NO6S/c1-4-19-8-9(2)20-13(15)10-5-6-11(18-3)12(7-10)21(14,16)17/h5-7,9H,4,8H2,1-3H3,(H2,14,16,17)
InChIKeyVTYAPURJEMQAFP-UHFFFAOYSA-N
XLogP0.92
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
N-(1-ethoxypropan-2-yl)-4-methoxy-3-sulfamoylbenzamide
CID 65389004
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
N-[(2R)-butan-2-yl]-4-methoxy-3-sulfamoylbenzamide
CID 96561901
4-methoxy-N-(1-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 64688964
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
4-methoxy-N-(4-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 65381397
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-ethoxypropan-2-yl 6-aminopyridine-3-carboxylate
CID 103489205

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate (CID 103491207) is 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate is CCOCC(C)OC(=O)c1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate?
The InChIKey is VTYAPURJEMQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-19-8-9(2)20-13(15)10-5-6-11(18-3)12(7-10)21(14,16)17/h5-7,9H,4,8H2,1-3H3,(H2,14,16,17).
What are the key properties of 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate?
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate has a molecular weight of 317.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 103491207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).