5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C23H24ClF4N7O2S — CID 139433745

IUPAC5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C23H24ClF4N7O2S/c1-34(2)19-12-35(22-9-14(3-7-30-22)23(26,27)28)8-5-17(19)32-18-11-16(25)20(10-15(18)24)38(36,37)33-21-4-6-29-13-31-21/h3-4,6-7,9-11,13,17,19,32H,5,8,12H2,1-2H3,(H,29,31,33)/t17-,19-/m0/s1
InChIKeyYRMWGLAQGOXPMR-HKUYNNGSSA-N
MW574.00 g/mol
LogP4.10
Rot. Bonds7

About 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433745) has the molecular formula C23H24ClF4N7O2S and a molecular weight of 574.00 g/mol. Its IUPAC name is 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433745
Molecular FormulaC23H24ClF4N7O2S
Molecular Weight574.00 g/mol
Exact Mass573.13
IUPAC Name5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C23H24ClF4N7O2S/c1-34(2)19-12-35(22-9-14(3-7-30-22)23(26,27)28)8-5-17(19)32-18-11-16(25)20(10-15(18)24)38(36,37)33-21-4-6-29-13-31-21/h3-4,6-7,9-11,13,17,19,32H,5,8,12H2,1-2H3,(H,29,31,33)/t17-,19-/m0/s1
InChIKeyYRMWGLAQGOXPMR-HKUYNNGSSA-N
XLogP4.10
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.00
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433745) is 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is YRMWGLAQGOXPMR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H24ClF4N7O2S/c1-34(2)19-12-35(22-9-14(3-7-30-22)23(26,27)28)8-5-17(19)32-18-11-16(25)20(10-15(18)24)38(36,37)33-21-4-6-29-13-31-21/h3-4,6-7,9-11,13,17,19,32H,5,8,12H2,1-2H3,(H,29,31,33)/t17-,19-/m0/s1.
What are the key properties of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 574.00 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).