[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C18H23NO5S — CID 98621065

IUPAC[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H23NO5S/c1-11(24-18(21)16-10-12-3-4-14(16)9-12)17(20)13-5-7-15(8-6-13)19-25(2,22)23/h5-8,11-12,14,16,19H,3-4,9-10H2,1-2H3/t11-,12+,14+,16-/m1/s1
InChIKeyBBEHFBLXPMXOFE-TWJWRFFLSA-N
MW365.45 g/mol
LogP2.61
Rot. Bonds6

About [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98621065) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98621065
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H23NO5S/c1-11(24-18(21)16-10-12-3-4-14(16)9-12)17(20)13-5-7-15(8-6-13)19-25(2,22)23/h5-8,11-12,14,16,19H,3-4,9-10H2,1-2H3/t11-,12+,14+,16-/m1/s1
InChIKeyBBEHFBLXPMXOFE-TWJWRFFLSA-N
XLogP2.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 124725281
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2S)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 39968800
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 39907801
[(2R)-1-(methanesulfonamido)propan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98787940
1-(methanesulfonamido)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 71851835
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8582613
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
(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
N-[4-[2-(4-methylsulfonylphenoxy)propanoyl]phenyl]methanesulfonamide
CID 55358901

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98621065) is [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is C[C@@H](OC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BBEHFBLXPMXOFE-TWJWRFFLSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-11(24-18(21)16-10-12-3-4-14(16)9-12)17(20)13-5-7-15(8-6-13)19-25(2,22)23/h5-8,11-12,14,16,19H,3-4,9-10H2,1-2H3/t11-,12+,14+,16-/m1/s1.
What are the key properties of [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98621065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).