2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide

C19H22FN5O4S — CID 123519420

IUPAC2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide
SMILES[H]/N=N/C(=N\C)c1c(-c2ccc(C3(C(C)(C)F)OCCO3)nc2)cccc1S(N)(=O)=O
InChIInChI=1S/C19H22FN5O4S/c1-18(2,20)19(28-9-10-29-19)15-8-7-12(11-24-15)13-5-4-6-14(30(22,26)27)16(13)17(23-3)25-21/h4-8,11,21H,9-10H2,1-3H3,(H2,22,26,27)/b23-17-,25-21+
InChIKeyGFJKHPPXBYFEGE-LCYWTNASSA-N
MW435.48 g/mol
LogP2.75
Rot. Bonds5

About 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide

2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide (PubChem CID 123519420) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide
PubChem CID123519420
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide
SMILES[H]/N=N/C(=N\C)c1c(-c2ccc(C3(C(C)(C)F)OCCO3)nc2)cccc1S(N)(=O)=O
InChIInChI=1S/C19H22FN5O4S/c1-18(2,20)19(28-9-10-29-19)15-8-7-12(11-24-15)13-5-4-6-14(30(22,26)27)16(13)17(23-3)25-21/h4-8,11,21H,9-10H2,1-3H3,(H2,22,26,27)/b23-17-,25-21+
InChIKeyGFJKHPPXBYFEGE-LCYWTNASSA-N
XLogP2.75
TPSA140.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide?
The IUPAC name of 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide (CID 123519420) is 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide is [H]/N=N/C(=N\C)c1c(-c2ccc(C3(C(C)(C)F)OCCO3)nc2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide?
The InChIKey is GFJKHPPXBYFEGE-LCYWTNASSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-18(2,20)19(28-9-10-29-19)15-8-7-12(11-24-15)13-5-4-6-14(30(22,26)27)16(13)17(23-3)25-21/h4-8,11,21H,9-10H2,1-3H3,(H2,22,26,27)/b23-17-,25-21+.
What are the key properties of 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide?
2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide has a molecular weight of 435.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2-fluoropropan-2-yl)-1,3-dioxolan-2-yl]-3-pyridinyl]-N-imino-N'-methyl-6-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 123519420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).