4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide

C19H14F3N3O2S — CID 153326426

IUPAC4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@H]2[C@H](c3nccc(-c4cccc(F)c4)n3)C2(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-13-3-1-2-12(10-13)15-8-9-24-18(25-15)17-16(19(17,21)22)11-4-6-14(7-5-11)28(23,26)27/h1-10,16-17H,(H2,23,26,27)/t16-,17+/m0/s1
InChIKeyGZJAMVQTRMYNFV-DLBZAZTESA-N
MW405.40 g/mol
LogP3.45
Rot. Bonds4

About 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide

4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide (PubChem CID 153326426) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide
PubChem CID153326426
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc([C@H]2[C@H](c3nccc(-c4cccc(F)c4)n3)C2(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-13-3-1-2-12(10-13)15-8-9-24-18(25-15)17-16(19(17,21)22)11-4-6-14(7-5-11)28(23,26)27/h1-10,16-17H,(H2,23,26,27)/t16-,17+/m0/s1
InChIKeyGZJAMVQTRMYNFV-DLBZAZTESA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide (CID 153326426) is 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc([C@H]2[C@H](c3nccc(-c4cccc(F)c4)n3)C2(F)F)cc1.
What is the InChIKey of 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is GZJAMVQTRMYNFV-DLBZAZTESA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-13-3-1-2-12(10-13)15-8-9-24-18(25-15)17-16(19(17,21)22)11-4-6-14(7-5-11)28(23,26)27/h1-10,16-17H,(H2,23,26,27)/t16-,17+/m0/s1.
What are the key properties of 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide?
4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 405.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,2-difluoro-3-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 153326426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).