4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C21H26ClF2N5O2S — CID 134429582

IUPAC4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C21H26ClF2N5O2S/c1-29(13-11-25-12-13)18-6-3-2-5-16(18)26-17-10-15(23)19(9-14(17)22)32(30,31)28-21-8-4-7-20(24)27-21/h4,7-10,13,16,18,25-26H,2-3,5-6,11-12H2,1H3,(H,27,28)/t16-,18-/m0/s1
InChIKeyAFZOVJYCEWFXQS-WMZOPIPTSA-N
MW485.99 g/mol
LogP3.44
Rot. Bonds7

About 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134429582) has the molecular formula C21H26ClF2N5O2S and a molecular weight of 485.99 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134429582
Molecular FormulaC21H26ClF2N5O2S
Molecular Weight485.99 g/mol
Exact Mass485.15
IUPAC Name4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C21H26ClF2N5O2S/c1-29(13-11-25-12-13)18-6-3-2-5-16(18)26-17-10-15(23)19(9-14(17)22)32(30,31)28-21-8-4-7-20(24)27-21/h4,7-10,13,16,18,25-26H,2-3,5-6,11-12H2,1H3,(H,27,28)/t16-,18-/m0/s1
InChIKeyAFZOVJYCEWFXQS-WMZOPIPTSA-N
XLogP3.44
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134429582) is 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl.
What is the InChIKey of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is AFZOVJYCEWFXQS-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26ClF2N5O2S/c1-29(13-11-25-12-13)18-6-3-2-5-16(18)26-17-10-15(23)19(9-14(17)22)32(30,31)28-21-8-4-7-20(24)27-21/h4,7-10,13,16,18,25-26H,2-3,5-6,11-12H2,1H3,(H,27,28)/t16-,18-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 485.99 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[azetidin-3-yl(methyl)amino]cyclohexyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134429582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).