2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H23N3O7S2 — CID 10837058

IUPAC2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C17H23N3O7S2/c1-17(2,3)27-15(22)19-7-6-14(21)26-9-8-25-11-4-5-12-13(10-11)28-16(20-12)29(18,23)24/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,23,24)
InChIKeyNKPQIELHDRDZNQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.78
Rot. Bonds8

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10837058) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10837058
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Name2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C17H23N3O7S2/c1-17(2,3)27-15(22)19-7-6-14(21)26-9-8-25-11-4-5-12-13(10-11)28-16(20-12)29(18,23)24/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,23,24)
InChIKeyNKPQIELHDRDZNQ-UHFFFAOYSA-N
XLogP1.78
TPSA146.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-aminopropanoate
CID 10641252
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-aminoacetate
CID 10782727
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethoxy]ethyl]amino]acetic acid
CID 10917951
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
(2-sulfamoyl-1,3-benzothiazol-6-yl) propanoate
CID 54242448
(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
CID 54216091
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
CID 10699169
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10837058) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NCCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.
What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NKPQIELHDRDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-17(2,3)27-15(22)19-7-6-14(21)26-9-8-25-11-4-5-12-13(10-11)28-16(20-12)29(18,23)24/h4-5,10H,6-9H2,1-3H3,(H,19,22)(H2,18,23,24).
What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 445.52 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10837058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).