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

C24H27ClFN5O2S — CID 134429690

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccccc2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H27ClFN5O2S/c1-31(2)22-12-17(16-6-4-3-5-7-16)8-9-20(22)29-21-14-19(26)23(13-18(21)25)34(32,33)30-24-10-11-27-15-28-24/h3-7,10-11,13-15,17,20,22,29H,8-9,12H2,1-2H3,(H,27,28,30)/t17-,20-,22-/m0/s1
InChIKeyCHDFICSIUIVCEX-XJABCFGWSA-N
MW504.03 g/mol
LogP4.75
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429690) has the molecular formula C24H27ClFN5O2S and a molecular weight of 504.03 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429690
Molecular FormulaC24H27ClFN5O2S
Molecular Weight504.03 g/mol
Exact Mass503.16
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccccc2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H27ClFN5O2S/c1-31(2)22-12-17(16-6-4-3-5-7-16)8-9-20(22)29-21-14-19(26)23(13-18(21)25)34(32,33)30-24-10-11-27-15-28-24/h3-7,10-11,13-15,17,20,22,29H,8-9,12H2,1-2H3,(H,27,28,30)/t17-,20-,22-/m0/s1
InChIKeyCHDFICSIUIVCEX-XJABCFGWSA-N
XLogP4.75
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.75
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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429690) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2ccccc2)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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CHDFICSIUIVCEX-XJABCFGWSA-N. The full InChI is InChI=1S/C24H27ClFN5O2S/c1-31(2)22-12-17(16-6-4-3-5-7-16)8-9-20(22)29-21-14-19(26)23(13-18(21)25)34(32,33)30-24-10-11-27-15-28-24/h3-7,10-11,13-15,17,20,22,29H,8-9,12H2,1-2H3,(H,27,28,30)/t17-,20-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 504.03 g/mol, XLogP of 4.75, 7 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-phenylcyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).