5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C18H23ClFN5O2S — CID 134429552

IUPAC5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C18H23ClFN5O2S/c1-25(2)16-6-4-3-5-14(16)23-15-10-13(20)17(9-12(15)19)28(26,27)24-18-7-8-21-11-22-18/h7-11,14,16,23H,3-6H2,1-2H3,(H,21,22,24)/t14-,16-/m0/s1
InChIKeyBTLACCLICFKTIF-HOCLYGCPSA-N
MW427.93 g/mol
LogP3.35
Rot. Bonds6

About 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429552) has the molecular formula C18H23ClFN5O2S and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429552
Molecular FormulaC18H23ClFN5O2S
Molecular Weight427.93 g/mol
Exact Mass427.12
IUPAC Name5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C18H23ClFN5O2S/c1-25(2)16-6-4-3-5-14(16)23-15-10-13(20)17(9-12(15)19)28(26,27)24-18-7-8-21-11-22-18/h7-11,14,16,23H,3-6H2,1-2H3,(H,21,22,24)/t14-,16-/m0/s1
InChIKeyBTLACCLICFKTIF-HOCLYGCPSA-N
XLogP3.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429552) is 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is BTLACCLICFKTIF-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23ClFN5O2S/c1-25(2)16-6-4-3-5-14(16)23-15-10-13(20)17(9-12(15)19)28(26,27)24-18-7-8-21-11-22-18/h7-11,14,16,23H,3-6H2,1-2H3,(H,21,22,24)/t14-,16-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 427.93 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).