4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C25H26N6O4S — CID 59466008

IUPAC4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1
InChIInChI=1S/C25H26N6O4S/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29)
InChIKeyUSNOGGPBTZMVEX-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.66
Rot. Bonds7

About 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 59466008) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID59466008
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Name4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1
InChIInChI=1S/C25H26N6O4S/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29)
InChIKeyUSNOGGPBTZMVEX-UHFFFAOYSA-N
XLogP2.66
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 159253638
4-[4-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465968
4-[4-[(3R)-3-hydroxy-3-phenylpropanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465831
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
4-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-piperazin-1-yl-N-pyrimidin-4-ylbenzenesulfonamide
CID 159961847
N-[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 19691119
4-[4-[2-(3-fluoroanilino)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466309
N-[4-[[4-[4-[2-[(3-amino-1H-indol-5-yl)oxy]acetyl]piperazin-1-yl]phenyl]sulfamoyl]phenyl]acetamide;hydrochloride
CID 19691180
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
4-[4-[2-(3-methanimidoylphenoxy)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 89178476
4-[4-(2-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465998

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 59466008) is 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1.
What is the InChIKey of 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is USNOGGPBTZMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29).
What are the key properties of 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 59466008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).