4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H25F8N5O2S — CID 139433498

IUPAC4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C26H25F8N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-11-19(28)23(12-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1
InChIKeyPQKUEUTWSSBONW-FSJXIACGSA-N
MW623.57 g/mol
LogP6.27
Rot. Bonds7

About 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433498) has the molecular formula C26H25F8N5O2S and a molecular weight of 623.57 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433498
Molecular FormulaC26H25F8N5O2S
Molecular Weight623.57 g/mol
Exact Mass623.16
IUPAC Name4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C26H25F8N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-11-19(28)23(12-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1
InChIKeyPQKUEUTWSSBONW-FSJXIACGSA-N
XLogP6.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433498) is 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is PQKUEUTWSSBONW-FSJXIACGSA-N. The full InChI is InChI=1S/C26H25F8N5O2S/c1-39(2)22-9-14(15-7-16(25(29,30)31)10-17(8-15)26(32,33)34)3-4-20(22)37-21-11-19(28)23(12-18(21)27)42(40,41)38-24-5-6-35-13-36-24/h5-8,10-14,20,22,37H,3-4,9H2,1-2H3,(H,35,36,38)/t14-,20-,22-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 623.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).