(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C18H21N3O3S — CID 102052204

IUPAC(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)n1cc(-c3ccccc3)nn1)C(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-17(2)14-8-9-18(17,16(22)10-14)12-25(23,24)21-11-15(19-20-21)13-6-4-3-5-7-13/h3-7,11,14H,8-10,12H2,1-2H3/t14-,18-/m0/s1
InChIKeyYTFAKAUEUYTXRO-KSSFIOAISA-N
MW359.45 g/mol
LogP2.52
Rot. Bonds4

About (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 102052204) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID102052204
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)n1cc(-c3ccccc3)nn1)C(=O)C2
InChIInChI=1S/C18H21N3O3S/c1-17(2)14-8-9-18(17,16(22)10-14)12-25(23,24)21-11-15(19-20-21)13-6-4-3-5-7-13/h3-7,11,14H,8-10,12H2,1-2H3/t14-,18-/m0/s1
InChIKeyYTFAKAUEUYTXRO-KSSFIOAISA-N
XLogP2.52
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 102052204) is (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)n1cc(-c3ccccc3)nn1)C(=O)C2.
What is the InChIKey of (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is YTFAKAUEUYTXRO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-17(2)14-8-9-18(17,16(22)10-14)12-25(23,24)21-11-15(19-20-21)13-6-4-3-5-7-13/h3-7,11,14H,8-10,12H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 359.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7,7-dimethyl-1-[(4-phenyltriazol-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102052204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).