N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide

C16H21N5O2S — CID 70327514

IUPACN'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide
SMILESCC(C)CN(NS(=O)(=O)CC1=CC=CCC1)c1ccnc(C#N)n1
InChIInChI=1S/C16H21N5O2S/c1-13(2)11-21(16-8-9-18-15(10-17)19-16)20-24(22,23)12-14-6-4-3-5-7-14/h3-4,6,8-9,13,20H,5,7,11-12H2,1-2H3
InChIKeySNTVCBSCRLVADN-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.92
Rot. Bonds7

About N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide

N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide (PubChem CID 70327514) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide.

Molecular Properties

Compound NameN'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide
PubChem CID70327514
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide
SMILESCC(C)CN(NS(=O)(=O)CC1=CC=CCC1)c1ccnc(C#N)n1
InChIInChI=1S/C16H21N5O2S/c1-13(2)11-21(16-8-9-18-15(10-17)19-16)20-24(22,23)12-14-6-4-3-5-7-14/h3-4,6,8-9,13,20H,5,7,11-12H2,1-2H3
InChIKeySNTVCBSCRLVADN-UHFFFAOYSA-N
XLogP1.92
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide?
The IUPAC name of N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide (CID 70327514) is N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide.
What is the SMILES notation for N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide?
The canonical SMILES for N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide is CC(C)CN(NS(=O)(=O)CC1=CC=CCC1)c1ccnc(C#N)n1.
What is the InChIKey of N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide?
The InChIKey is SNTVCBSCRLVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-13(2)11-21(16-8-9-18-15(10-17)19-16)20-24(22,23)12-14-6-4-3-5-7-14/h3-4,6,8-9,13,20H,5,7,11-12H2,1-2H3.
What are the key properties of N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide?
N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide has a molecular weight of 347.44 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanopyrimidin-4-yl)-1-cyclohexa-1,3-dien-1-yl-N'-(2-methylpropyl)methanesulfonohydrazide is sourced from PubChem (CID 70327514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).