(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide

C15H19F2N3O3S — CID 167789989

IUPAC(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cnn(C2CCC2)c1)[C@H]1C[C@@H]2C[C@H]1CC2(F)F
InChIInChI=1S/C15H19F2N3O3S/c16-15(17)6-9-4-10(15)5-13(9)14(21)19-24(22,23)12-7-18-20(8-12)11-2-1-3-11/h7-11,13H,1-6H2,(H,19,21)/t9-,10-,13-/m0/s1
InChIKeyOZUJNWKHUHDCFF-KWBADKCTSA-N
MW359.40 g/mol
LogP2.09
Rot. Bonds4

About (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167789989) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide
PubChem CID167789989
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cnn(C2CCC2)c1)[C@H]1C[C@@H]2C[C@H]1CC2(F)F
InChIInChI=1S/C15H19F2N3O3S/c16-15(17)6-9-4-10(15)5-13(9)14(21)19-24(22,23)12-7-18-20(8-12)11-2-1-3-11/h7-11,13H,1-6H2,(H,19,21)/t9-,10-,13-/m0/s1
InChIKeyOZUJNWKHUHDCFF-KWBADKCTSA-N
XLogP2.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide (CID 167789989) is (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide is O=C(NS(=O)(=O)c1cnn(C2CCC2)c1)[C@H]1C[C@@H]2C[C@H]1CC2(F)F.
What is the InChIKey of (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OZUJNWKHUHDCFF-KWBADKCTSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c16-15(17)6-9-4-10(15)5-13(9)14(21)19-24(22,23)12-7-18-20(8-12)11-2-1-3-11/h7-11,13H,1-6H2,(H,19,21)/t9-,10-,13-/m0/s1.
What are the key properties of (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(1-cyclobutylpyrazol-4-yl)sulfonyl-5,5-difluorobicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167789989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).