benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate

C28H29N5O5S — CID 58557776

IUPACbenzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCCN(C(=O)OCc5ccccc5)C4)cnc32)cc1
InChIInChI=1S/C28H29N5O5S/c1-20-9-11-23(12-10-20)39(36,37)33-15-13-24-27(33)30-17-26(31-24)29-16-25(34)22-8-5-14-32(18-22)28(35)38-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17,22H,5,8,14,16,18-19H2,1H3,(H,29,31)
InChIKeyYBVADFASOWNATH-UHFFFAOYSA-N
MW547.64 g/mol
LogP4.01
Rot. Bonds8

About benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate

benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58557776) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate
PubChem CID58557776
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Namebenzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCCN(C(=O)OCc5ccccc5)C4)cnc32)cc1
InChIInChI=1S/C28H29N5O5S/c1-20-9-11-23(12-10-20)39(36,37)33-15-13-24-27(33)30-17-26(31-24)29-16-25(34)22-8-5-14-32(18-22)28(35)38-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17,22H,5,8,14,16,18-19H2,1H3,(H,29,31)
InChIKeyYBVADFASOWNATH-UHFFFAOYSA-N
XLogP4.01
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate (CID 58557776) is benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)C4CCCN(C(=O)OCc5ccccc5)C4)cnc32)cc1.
What is the InChIKey of benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate?
The InChIKey is YBVADFASOWNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-20-9-11-23(12-10-20)39(36,37)33-15-13-24-27(33)30-17-26(31-24)29-16-25(34)22-8-5-14-32(18-22)28(35)38-19-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,17,22H,5,8,14,16,18-19H2,1H3,(H,29,31).
What are the key properties of benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate?
benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58557776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).