[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

C15H19NO4S — CID 60528076

IUPAC[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)Nc1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C15H19NO4S/c1-21(18,19)16-12-4-6-13(7-5-12)20-15(17)14-9-10-2-3-11(14)8-10/h4-7,10-11,14,16H,2-3,8-9H2,1H3
InChIKeyFBYUBBNTPZPYEY-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.40
Rot. Bonds4

About [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 60528076) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID60528076
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)Nc1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C15H19NO4S/c1-21(18,19)16-12-4-6-13(7-5-12)20-15(17)14-9-10-2-3-11(14)8-10/h4-7,10-11,14,16H,2-3,8-9H2,1H3
InChIKeyFBYUBBNTPZPYEY-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98621065
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 124725281
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
(1S,2R,4S)-N-[3-(methanesulfonamido)-4-methoxyphenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98785794
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
(1S,2R,4S)-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124824450
(1S,2S,4S)-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98750484
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98727525

Frequently Asked Questions

What is the IUPAC name of [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 60528076) is [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is CS(=O)(=O)Nc1ccc(OC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FBYUBBNTPZPYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21(18,19)16-12-4-6-13(7-5-12)20-15(17)14-9-10-2-3-11(14)8-10/h4-7,10-11,14,16H,2-3,8-9H2,1H3.
What are the key properties of [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 60528076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).