4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide

C17H20N6O2S — CID 171998071

IUPAC4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide
SMILESCn1ccc2c(N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)ncnc21
InChIInChI=1S/C17H20N6O2S/c1-21-7-6-15-16(21)19-12-20-17(15)23-10-8-22(9-11-23)13-2-4-14(5-3-13)26(18,24)25/h2-7,12H,8-11H2,1H3,(H2,18,24,25)
InChIKeyXWADRNWYOQVOLK-UHFFFAOYSA-N
MW372.45 g/mol
LogP0.94
Rot. Bonds3

About 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide

4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide (PubChem CID 171998071) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide
PubChem CID171998071
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide
SMILESCn1ccc2c(N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)ncnc21
InChIInChI=1S/C17H20N6O2S/c1-21-7-6-15-16(21)19-12-20-17(15)23-10-8-22(9-11-23)13-2-4-14(5-3-13)26(18,24)25/h2-7,12H,8-11H2,1H3,(H2,18,24,25)
InChIKeyXWADRNWYOQVOLK-UHFFFAOYSA-N
XLogP0.94
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide (CID 171998071) is 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide is Cn1ccc2c(N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)ncnc21.
What is the InChIKey of 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is XWADRNWYOQVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-21-7-6-15-16(21)19-12-20-17(15)23-10-8-22(9-11-23)13-2-4-14(5-3-13)26(18,24)25/h2-7,12H,8-11H2,1H3,(H2,18,24,25).
What are the key properties of 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide?
4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 372.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 171998071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).