4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide

C24H30N6O3S — CID 59540693

IUPAC4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(S(N)(=O)=O)CC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H30N6O3S/c1-24(8-3-2-4-9-24)22(31)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-10-12-30(13-11-29)34(25,32)33/h5-7,14-16H,2-4,8-13H2,1H3,(H,26,27)(H2,25,32,33)
InChIKeyYBWPSDQKDXIUHC-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.10
Rot. Bonds5

About 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide

4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide (PubChem CID 59540693) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide
PubChem CID59540693
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide
SMILESCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(S(N)(=O)=O)CC5)c4)nc23)CCCCC1
InChIInChI=1S/C24H30N6O3S/c1-24(8-3-2-4-9-24)22(31)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-10-12-30(13-11-29)34(25,32)33/h5-7,14-16H,2-4,8-13H2,1H3,(H,26,27)(H2,25,32,33)
InChIKeyYBWPSDQKDXIUHC-UHFFFAOYSA-N
XLogP3.10
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide?
The IUPAC name of 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide (CID 59540693) is 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide is CC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(S(N)(=O)=O)CC5)c4)nc23)CCCCC1.
What is the InChIKey of 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide?
The InChIKey is YBWPSDQKDXIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-24(8-3-2-4-9-24)22(31)19-15-26-23-21(19)28-20(16-27-23)17-6-5-7-18(14-17)29-10-12-30(13-11-29)34(25,32)33/h5-7,14-16H,2-4,8-13H2,1H3,(H,26,27)(H2,25,32,33).
What are the key properties of 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide?
4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide has a molecular weight of 482.61 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(1-methylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 59540693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).