5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C27H33ClFN5O2S — CID 134429685

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1
InChIInChI=1S/C27H33ClFN5O2S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33)/t20-,23-,25-/m0/s1
InChIKeyUHWHZGOERSTFSN-OPHFCASCSA-N
MW546.11 g/mol
LogP5.70
Rot. Bonds9

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429685) has the molecular formula C27H33ClFN5O2S and a molecular weight of 546.11 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429685
Molecular FormulaC27H33ClFN5O2S
Molecular Weight546.11 g/mol
Exact Mass545.20
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1
InChIInChI=1S/C27H33ClFN5O2S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33)/t20-,23-,25-/m0/s1
InChIKeyUHWHZGOERSTFSN-OPHFCASCSA-N
XLogP5.70
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10457654, Example 181
CID 134429674
2-(5-chloro-2-((4-((4-methylpiperazin-1-yl)methyl)phenyl)amino)pyrimidin-4-yl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 70685609
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-pyrimidin-4-ylbenzenesulfonamide
CID 118109234
US10457654, Example 219
CID 134429681
US10457654, Example 231
CID 134429691
US10457654, Example 230
CID 134429692
US10457654, Example 227
CID 134429693
US10457654, Example 236
CID 134429695
US10457654, Example 220
CID 134429884
US10457654, Example 242
CID 134438285
US11028075, Example 62
CID 139433466
US11028075, Example 34
CID 139433472

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429685) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CCCc1cccc([C@H]2CC[C@H](Nc3cc(F)c(S(=O)(=O)Nc4ccncn4)cc3Cl)[C@@H](N(C)C)C2)c1.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UHWHZGOERSTFSN-OPHFCASCSA-N. The full InChI is InChI=1S/C27H33ClFN5O2S/c1-4-6-18-7-5-8-19(13-18)20-9-10-23(25(14-20)34(2)3)32-24-16-22(29)26(15-21(24)28)37(35,36)33-27-11-12-30-17-31-27/h5,7-8,11-13,15-17,20,23,25,32H,4,6,9-10,14H2,1-3H3,(H,30,31,33)/t20-,23-,25-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 546.11 g/mol, XLogP of 5.70, 9 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-(3-propylphenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).