[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium

C16H22N5O3S+ — CID 162077968

IUPAC[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium
SMILESN#CN1CCC(N[N+](=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)C1
InChIInChI=1S/C16H22N5O3S/c17-12-20-9-8-14(11-20)18-21(22)15-6-3-7-16(10-15)25(23,24)19-13-4-1-2-5-13/h3,6-7,10,13-14,19H,1-2,4-5,8-9,11H2,(H,18,22)/q+1
InChIKeyYTLZEZKEQJVRKR-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.38
Rot. Bonds6

About [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium

[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium (PubChem CID 162077968) has the molecular formula C16H22N5O3S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium.

Molecular Properties

Compound Name[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium
PubChem CID162077968
Molecular FormulaC16H22N5O3S+
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium
SMILESN#CN1CCC(N[N+](=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)C1
InChIInChI=1S/C16H22N5O3S/c17-12-20-9-8-14(11-20)18-21(22)15-6-3-7-16(10-15)25(23,24)19-13-4-1-2-5-13/h3,6-7,10,13-14,19H,1-2,4-5,8-9,11H2,(H,18,22)/q+1
InChIKeyYTLZEZKEQJVRKR-UHFFFAOYSA-N
XLogP1.38
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium?
The IUPAC name of [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium (CID 162077968) is [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium.
What is the SMILES notation for [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium?
The canonical SMILES for [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium is N#CN1CCC(N[N+](=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)C1.
What is the InChIKey of [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium?
The InChIKey is YTLZEZKEQJVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O3S/c17-12-20-9-8-14(11-20)18-21(22)15-6-3-7-16(10-15)25(23,24)19-13-4-1-2-5-13/h3,6-7,10,13-14,19H,1-2,4-5,8-9,11H2,(H,18,22)/q+1.
What are the key properties of [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium?
[(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium has a molecular weight of 364.45 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyanopyrrolidin-3-yl)amino]-[3-(cyclopentylsulfamoyl)phenyl]-oxoazanium is sourced from PubChem (CID 162077968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).