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

C41H44FN9O5S2 — CID 157156227

IUPAC4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ccncn1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H26FN5O3S.C15H18N4O2S/c1-18(32-16-12-22-23(27)3-2-4-24(22)32)26(33)31-14-10-20(11-15-31)19-5-7-21(8-6-19)36(34,35)30-25-9-13-28-17-29-25;20-22(21,19-15-7-10-17-11-18-15)14-3-1-12(2-4-14)13-5-8-16-9-6-13/h2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,28,29,30);1-4,7,10-11,13,16H,5-6,8-9H2,(H,17,18,19)/t18-;/m1./s1
InChIKeyALVLGYAUVRVEKF-GMUIIQOCSA-N
MW825.99 g/mol
LogP6.08
Rot. Bonds10

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

4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 157156227) has the molecular formula C41H44FN9O5S2 and a molecular weight of 825.99 g/mol. Its IUPAC name is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID157156227
Molecular FormulaC41H44FN9O5S2
Molecular Weight825.99 g/mol
Exact Mass825.29
IUPAC Name4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ccncn1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H26FN5O3S.C15H18N4O2S/c1-18(32-16-12-22-23(27)3-2-4-24(22)32)26(33)31-14-10-20(11-15-31)19-5-7-21(8-6-19)36(34,35)30-25-9-13-28-17-29-25;20-22(21,19-15-7-10-17-11-18-15)14-3-1-12(2-4-14)13-5-8-16-9-6-13/h2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,28,29,30);1-4,7,10-11,13,16H,5-6,8-9H2,(H,17,18,19)/t18-;/m1./s1
InChIKeyALVLGYAUVRVEKF-GMUIIQOCSA-N
XLogP6.08
TPSA181.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide (CID 157156227) is 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide is C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.O=S(=O)(Nc1ccncn1)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ALVLGYAUVRVEKF-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H26FN5O3S.C15H18N4O2S/c1-18(32-16-12-22-23(27)3-2-4-24(22)32)26(33)31-14-10-20(11-15-31)19-5-7-21(8-6-19)36(34,35)30-25-9-13-28-17-29-25;20-22(21,19-15-7-10-17-11-18-15)14-3-1-12(2-4-14)13-5-8-16-9-6-13/h2-9,12-13,16-18,20H,10-11,14-15H2,1H3,(H,28,29,30);1-4,7,10-11,13,16H,5-6,8-9H2,(H,17,18,19)/t18-;/m1./s1.
What are the key properties of 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide?
4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 825.99 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperidin-4-yl-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 157156227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).