2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate

C19H24ClNO5S — CID 98513907

IUPAC2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO5S/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(22)26-6-5-25-15-1-3-16(4-2-15)27(21,23)24/h1-4,13-14H,5-12H2,(H2,21,23,24)/t13-,14-,18?,19?/m1/s1
InChIKeyOLMRNOLSHMAXTH-CXTCDGGRSA-N
MW413.92 g/mol
LogP2.83
Rot. Bonds6

About 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate

2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98513907) has the molecular formula C19H24ClNO5S and a molecular weight of 413.92 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98513907
Molecular FormulaC19H24ClNO5S
Molecular Weight413.92 g/mol
Exact Mass413.11
IUPAC Name2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESNS(=O)(=O)c1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO5S/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(22)26-6-5-25-15-1-3-16(4-2-15)27(21,23)24/h1-4,13-14H,5-12H2,(H2,21,23,24)/t13-,14-,18?,19?/m1/s1
InChIKeyOLMRNOLSHMAXTH-CXTCDGGRSA-N
XLogP2.83
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98513907) is 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate is NS(=O)(=O)c1ccc(OCCOC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is OLMRNOLSHMAXTH-CXTCDGGRSA-N. The full InChI is InChI=1S/C19H24ClNO5S/c20-19-10-13-7-14(11-19)9-18(8-13,12-19)17(22)26-6-5-25-15-1-3-16(4-2-15)27(21,23)24/h1-4,13-14H,5-12H2,(H2,21,23,24)/t13-,14-,18?,19?/m1/s1.
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate?
2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 413.92 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98513907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).