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

C27H31ClFN5O2S — CID 134429681

IUPAC5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O2S/c1-34(2)25-13-20(19-5-3-4-18(12-19)17-6-7-17)8-9-23(25)32-24-15-22(29)26(14-21(24)28)37(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-17,20,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t20-,23-,25-/m0/s1
InChIKeyORJCAXATBFXWEU-OPHFCASCSA-N
MW544.10 g/mol
LogP5.63
Rot. Bonds8

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

5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429681) has the molecular formula C27H31ClFN5O2S and a molecular weight of 544.10 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429681
Molecular FormulaC27H31ClFN5O2S
Molecular Weight544.10 g/mol
Exact Mass543.19
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H31ClFN5O2S/c1-34(2)25-13-20(19-5-3-4-18(12-19)17-6-7-17)8-9-23(25)32-24-15-22(29)26(14-21(24)28)37(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-17,20,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t20-,23-,25-/m0/s1
InChIKeyORJCAXATBFXWEU-OPHFCASCSA-N
XLogP5.63
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.63
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)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429681) is 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C3CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ORJCAXATBFXWEU-OPHFCASCSA-N. The full InChI is InChI=1S/C27H31ClFN5O2S/c1-34(2)25-13-20(19-5-3-4-18(12-19)17-6-7-17)8-9-23(25)32-24-15-22(29)26(14-21(24)28)37(35,36)33-27-10-11-30-16-31-27/h3-5,10-12,14-17,20,23,25,32H,6-9,13H2,1-2H3,(H,30,31,33)/t20-,23-,25-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 544.10 g/mol, XLogP of 5.63, 8 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)-4-(3-cyclopropylphenyl)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).