N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide

C23H23N5O2S — CID 51001515

IUPACN-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
InChIInChI=1S/C23H23N5O2S/c29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23/h1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26)
InChIKeyAWPRCULMRSYBNG-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide

N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide (PubChem CID 51001515) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
PubChem CID51001515
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1
InChIInChI=1S/C23H23N5O2S/c29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23/h1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26)
InChIKeyAWPRCULMRSYBNG-UHFFFAOYSA-N
XLogP4.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide (CID 51001515) is N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1.
What is the InChIKey of N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
The InChIKey is AWPRCULMRSYBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-31(30,20-9-2-1-3-10-20)27-19-8-4-6-17(14-19)18-7-5-13-28(15-18)23-21-11-12-24-22(21)25-16-26-23/h1-4,6,8-12,14,16,18,27H,5,7,13,15H2,(H,24,25,26).
What are the key properties of N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide?
N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide has a molecular weight of 433.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 51001515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).