6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

C23H27ClF2N4O2S — CID 177005358

IUPAC6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCc1c(N2CC[C@@]3(CC[C@@H]3N3CC(C)C3)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C23H27ClF2N4O2S/c1-14-11-30(12-14)18-6-7-23(18)8-9-29(13-23)17-10-16(24)22(21(26)15(17)2)33(31,32)28-20-5-3-4-19(25)27-20/h3-5,10,14,18H,6-9,11-13H2,1-2H3,(H,27,28)/t18-,23-/m0/s1
InChIKeyRLDABPMHDCHLIG-MBSDFSHPSA-N
MW497.01 g/mol
LogP4.43
Rot. Bonds5

About 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide

6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (PubChem CID 177005358) has the molecular formula C23H27ClF2N4O2S and a molecular weight of 497.01 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
PubChem CID177005358
Molecular FormulaC23H27ClF2N4O2S
Molecular Weight497.01 g/mol
Exact Mass496.15
IUPAC Name6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCc1c(N2CC[C@@]3(CC[C@@H]3N3CC(C)C3)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChIInChI=1S/C23H27ClF2N4O2S/c1-14-11-30(12-14)18-6-7-23(18)8-9-29(13-23)17-10-16(24)22(21(26)15(17)2)33(31,32)28-20-5-3-4-19(25)27-20/h3-5,10,14,18H,6-9,11-13H2,1-2H3,(H,27,28)/t18-,23-/m0/s1
InChIKeyRLDABPMHDCHLIG-MBSDFSHPSA-N
XLogP4.43
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The IUPAC name of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (CID 177005358) is 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The canonical SMILES for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is Cc1c(N2CC[C@@]3(CC[C@@H]3N3CC(C)C3)C2)cc(Cl)c(S(=O)(=O)Nc2cccc(F)n2)c1F.
What is the InChIKey of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The InChIKey is RLDABPMHDCHLIG-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H27ClF2N4O2S/c1-14-11-30(12-14)18-6-7-23(18)8-9-29(13-23)17-10-16(24)22(21(26)15(17)2)33(31,32)28-20-5-3-4-19(25)27-20/h3-5,10,14,18H,6-9,11-13H2,1-2H3,(H,27,28)/t18-,23-/m0/s1.
What are the key properties of 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide has a molecular weight of 497.01 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-3-methyl-4-[(3S,4S)-3-(3-methylazetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is sourced from PubChem (CID 177005358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).