4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C19H21F4N5O3S — CID 134611835

IUPAC4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1c(F)cc(O[C@H]2CC(F)(F)CC[C@@H]2C2CNNC2)cc1F
InChIInChI=1S/C19H21F4N5O3S/c20-14-5-12(6-15(21)18(14)32(29,30)28-17-2-4-24-10-25-17)31-16-7-19(22,23)3-1-13(16)11-8-26-27-9-11/h2,4-6,10-11,13,16,26-27H,1,3,7-9H2,(H,24,25,28)/t13-,16+/m1/s1
InChIKeyBZVFBNTUBICTCT-CJNGLKHVSA-N
MW475.47 g/mol
LogP2.46
Rot. Bonds6

About 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134611835) has the molecular formula C19H21F4N5O3S and a molecular weight of 475.47 g/mol. Its IUPAC name is 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134611835
Molecular FormulaC19H21F4N5O3S
Molecular Weight475.47 g/mol
Exact Mass475.13
IUPAC Name4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1c(F)cc(O[C@H]2CC(F)(F)CC[C@@H]2C2CNNC2)cc1F
InChIInChI=1S/C19H21F4N5O3S/c20-14-5-12(6-15(21)18(14)32(29,30)28-17-2-4-24-10-25-17)31-16-7-19(22,23)3-1-13(16)11-8-26-27-9-11/h2,4-6,10-11,13,16,26-27H,1,3,7-9H2,(H,24,25,28)/t13-,16+/m1/s1
InChIKeyBZVFBNTUBICTCT-CJNGLKHVSA-N
XLogP2.46
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134611835) is 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1c(F)cc(O[C@H]2CC(F)(F)CC[C@@H]2C2CNNC2)cc1F.
What is the InChIKey of 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is BZVFBNTUBICTCT-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21F4N5O3S/c20-14-5-12(6-15(21)18(14)32(29,30)28-17-2-4-24-10-25-17)31-16-7-19(22,23)3-1-13(16)11-8-26-27-9-11/h2,4-6,10-11,13,16,26-27H,1,3,7-9H2,(H,24,25,28)/t13-,16+/m1/s1.
What are the key properties of 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 475.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-5,5-difluoro-2-pyrazolidin-4-ylcyclohexyl]oxy-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134611835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).