(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide

C17H23N5O5S — CID 22876291

IUPAC(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
SMILESC[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.NC(=O)N1CCNCC1
InChIInChI=1S/C12H12N2O4S.C5H11N3O/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11;6-5(9)8-3-1-7-2-4-8/h2-8,14H,1H3,(H,15,16);7H,1-4H2,(H2,6,9)/t8-;/m0./s1
InChIKeyGJOFBZXSTZZZRZ-QRPNPIFTSA-N
MW409.47 g/mol
LogP-0.04
Rot. Bonds4

About (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide

(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide (PubChem CID 22876291) has the molecular formula C17H23N5O5S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
PubChem CID22876291
Molecular FormulaC17H23N5O5S
Molecular Weight409.47 g/mol
Exact Mass409.14
IUPAC Name(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide
SMILESC[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.NC(=O)N1CCNCC1
InChIInChI=1S/C12H12N2O4S.C5H11N3O/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11;6-5(9)8-3-1-7-2-4-8/h2-8,14H,1H3,(H,15,16);7H,1-4H2,(H2,6,9)/t8-;/m0./s1
InChIKeyGJOFBZXSTZZZRZ-QRPNPIFTSA-N
XLogP-0.04
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide?
The IUPAC name of (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide (CID 22876291) is (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide is C[C@H](NS(=O)(=O)c1cccc2cnccc12)C(=O)O.NC(=O)N1CCNCC1.
What is the InChIKey of (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide?
The InChIKey is GJOFBZXSTZZZRZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H12N2O4S.C5H11N3O/c1-8(12(15)16)14-19(17,18)11-4-2-3-9-7-13-6-5-10(9)11;6-5(9)8-3-1-7-2-4-8/h2-8,14H,1H3,(H,15,16);7H,1-4H2,(H2,6,9)/t8-;/m0./s1.
What are the key properties of (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide?
(2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid;piperazine-1-carboxamide is sourced from PubChem (CID 22876291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).