1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine

C15H22N6O2S — CID 10247317

IUPAC1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NC#N)NS(=O)(=O)c1cnccc1NC1CCCC1
InChIInChI=1S/C15H22N6O2S/c1-11(2)19-15(18-10-16)21-24(22,23)14-9-17-8-7-13(14)20-12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyAAFJRGIBPOYICN-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.55
Rot. Bonds5

About 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine

1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine (PubChem CID 10247317) has the molecular formula C15H22N6O2S and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine
PubChem CID10247317
Molecular FormulaC15H22N6O2S
Molecular Weight350.45 g/mol
Exact Mass350.15
IUPAC Name1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NC#N)NS(=O)(=O)c1cnccc1NC1CCCC1
InChIInChI=1S/C15H22N6O2S/c1-11(2)19-15(18-10-16)21-24(22,23)14-9-17-8-7-13(14)20-12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyAAFJRGIBPOYICN-UHFFFAOYSA-N
XLogP1.55
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine (CID 10247317) is 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine is CC(C)/N=C(\NC#N)NS(=O)(=O)c1cnccc1NC1CCCC1.
What is the InChIKey of 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine?
The InChIKey is AAFJRGIBPOYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S/c1-11(2)19-15(18-10-16)21-24(22,23)14-9-17-8-7-13(14)20-12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H2,18,19,21).
What are the key properties of 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine?
1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine has a molecular weight of 350.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[[4-(cyclopentylamino)-3-pyridinyl]sulfonyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 10247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).