4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide

C27H27FN4O3S — CID 58215094

IUPAC4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](C(=O)C1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C27H27FN4O3S/c1-18(32-16-14-23-24(28)3-2-4-25(23)32)27(33)21-7-5-19(6-8-21)20-9-11-22(12-10-20)36(34,35)31-26-13-15-29-17-30-26/h2-4,9-19,21H,5-8H2,1H3,(H,29,30,31)/t18-,19?,21?/m1/s1
InChIKeyYDSZDALODFZNIM-LWEYNCJUSA-N
MW506.60 g/mol
LogP5.48
Rot. Bonds7

About 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 58215094) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID58215094
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC Name4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](C(=O)C1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21
InChIInChI=1S/C27H27FN4O3S/c1-18(32-16-14-23-24(28)3-2-4-25(23)32)27(33)21-7-5-19(6-8-21)20-9-11-22(12-10-20)36(34,35)31-26-13-15-29-17-30-26/h2-4,9-19,21H,5-8H2,1H3,(H,29,30,31)/t18-,19?,21?/m1/s1
InChIKeyYDSZDALODFZNIM-LWEYNCJUSA-N
XLogP5.48
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 58215094) is 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide is C[C@H](C(=O)C1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.
What is the InChIKey of 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is YDSZDALODFZNIM-LWEYNCJUSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-18(32-16-14-23-24(28)3-2-4-25(23)32)27(33)21-7-5-19(6-8-21)20-9-11-22(12-10-20)36(34,35)31-26-13-15-29-17-30-26/h2-4,9-19,21H,5-8H2,1H3,(H,29,30,31)/t18-,19?,21?/m1/s1.
What are the key properties of 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 506.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 58215094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).