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

C19H22ClF4N5O2S — CID 134438238

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H22ClF4N5O2S/c1-29(2)16-7-11(19(22,23)24)3-4-14(16)27-15-9-13(21)17(8-12(15)20)32(30,31)28-18-5-6-25-10-26-18/h5-6,8-11,14,16,27H,3-4,7H2,1-2H3,(H,25,26,28)/t11-,14-,16-/m0/s1
InChIKeyVLRIRRFNULWJRK-PJODQICGSA-N
MW495.93 g/mol
LogP4.14
Rot. Bonds6

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438238) has the molecular formula C19H22ClF4N5O2S and a molecular weight of 495.93 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134438238
Molecular FormulaC19H22ClF4N5O2S
Molecular Weight495.93 g/mol
Exact Mass495.11
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H22ClF4N5O2S/c1-29(2)16-7-11(19(22,23)24)3-4-14(16)27-15-9-13(21)17(8-12(15)20)32(30,31)28-18-5-6-25-10-26-18/h5-6,8-11,14,16,27H,3-4,7H2,1-2H3,(H,25,26,28)/t11-,14-,16-/m0/s1
InChIKeyVLRIRRFNULWJRK-PJODQICGSA-N
XLogP4.14
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 54.14
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,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438238) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](C(F)(F)F)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VLRIRRFNULWJRK-PJODQICGSA-N. The full InChI is InChI=1S/C19H22ClF4N5O2S/c1-29(2)16-7-11(19(22,23)24)3-4-14(16)27-15-9-13(21)17(8-12(15)20)32(30,31)28-18-5-6-25-10-26-18/h5-6,8-11,14,16,27H,3-4,7H2,1-2H3,(H,25,26,28)/t11-,14-,16-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 495.93 g/mol, XLogP of 4.14, 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,4S)-2-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).