N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide

C13H15N5O3S — CID 123199347

IUPACN'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
SMILESNN=C(N)c1c(-c2ccnc(CO)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H15N5O3S/c14-13(18-15)12-10(2-1-3-11(12)22(16,20)21)8-4-5-17-9(6-8)7-19/h1-6,19H,7,15H2,(H2,14,18)(H2,16,20,21)
InChIKeyAPGZTHUELJNZBH-UHFFFAOYSA-N
MW321.36 g/mol
LogP-0.53
Rot. Bonds4

About N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide

N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide (PubChem CID 123199347) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
PubChem CID123199347
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
SMILESNN=C(N)c1c(-c2ccnc(CO)c2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H15N5O3S/c14-13(18-15)12-10(2-1-3-11(12)22(16,20)21)8-4-5-17-9(6-8)7-19/h1-6,19H,7,15H2,(H2,14,18)(H2,16,20,21)
InChIKeyAPGZTHUELJNZBH-UHFFFAOYSA-N
XLogP-0.53
TPSA157.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(hydroxymethyl)-4-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266121
3-[2-(hydroxymethyl)pyridin-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 134823517
3-(6-(Hydroxymethyl)pyridin-3-yl)-2-(1H-tetrazol-5-yl)benzenesulfonamide
CID 134823584
4-fluoro-3-(hydroxymethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 105949039
5-fluoro-2-(hydroxymethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 105949057
2-fluoro-5-(hydroxymethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 105949062
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 105949074
2,4-difluoro-3-(hydroxymethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 105959781
4-fluoro-3-(hydroxymethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 105959789
5-fluoro-2-(hydroxymethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 105959826
2,3-difluoro-5-(hydroxymethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 105959831
2-fluoro-5-(hydroxymethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 105959835

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide?
The IUPAC name of N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide (CID 123199347) is N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide?
The canonical SMILES for N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide is NN=C(N)c1c(-c2ccnc(CO)c2)cccc1S(N)(=O)=O.
What is the InChIKey of N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide?
The InChIKey is APGZTHUELJNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c14-13(18-15)12-10(2-1-3-11(12)22(16,20)21)8-4-5-17-9(6-8)7-19/h1-6,19H,7,15H2,(H2,14,18)(H2,16,20,21).
What are the key properties of N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide?
N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide has a molecular weight of 321.36 g/mol, XLogP of -0.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 123199347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).