N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide

C13H16N6O3S — CID 144893719

IUPACN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)(=O)=O
InChIInChI=1S/C13H16N6O3S/c14-18-12(19-15)11-10(5-6-17-13(11)23(16,21)22)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-15H2,(H,18,19)(H2,16,21,22)
InChIKeyVMOLZVSJDZGWCF-UHFFFAOYSA-N
MW336.38 g/mol
LogP-1.03
Rot. Bonds4

About N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide

N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide (PubChem CID 144893719) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide
PubChem CID144893719
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC NameN,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)(=O)=O
InChIInChI=1S/C13H16N6O3S/c14-18-12(19-15)11-10(5-6-17-13(11)23(16,21)22)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-15H2,(H,18,19)(H2,16,21,22)
InChIKeyVMOLZVSJDZGWCF-UHFFFAOYSA-N
XLogP-1.03
TPSA169.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

2-(4-(Hydroxymethyl)phenyl)-3-(1H-tetrazol-5-yl)pyridine-4-sulfonamide
CID 118256917
5-(4-(Hydroxymethyl)phenyl)-4-(1H-tetrazol-5-yl)pyridine-3-sulfonamide
CID 118257448
(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118257356
4-(4-(Hydroxymethyl)phenyl)-3-(1H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 134823554
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
CID 103302258
3-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]pyridine-2-sulfonamide
CID 107230354
Pyridine-2-sulfonic acid 4-hydroxymethyl-benzylamide
CID 68898056
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
N'-amino-2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
CID 123199347
3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[4-(oxan-4-yl)phenyl]pyridine-2-sulfonamide
CID 123331639
Hydrazine;2-[2-(hydroxymethyl)-4-pyridinyl]-6-sulfamoylbenzenecarboximidamide
CID 144893358
4-[3-[(Z)-N-aminocarbamohydrazonoyl]-2-aminosulfanyl-4-pyridinyl]benzoic acid
CID 144893474

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide (CID 144893719) is N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide is N/N=C(\NN)c1c(-c2ccc(CO)cc2)ccnc1S(N)(=O)=O.
What is the InChIKey of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide?
The InChIKey is VMOLZVSJDZGWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c14-18-12(19-15)11-10(5-6-17-13(11)23(16,21)22)9-3-1-8(7-20)2-4-9/h1-6,20H,7,14-15H2,(H,18,19)(H2,16,21,22).
What are the key properties of N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide?
N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide has a molecular weight of 336.38 g/mol, XLogP of -1.03, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[4-(hydroxymethyl)phenyl]-2-sulfamoylpyridine-3-carboximidamide is sourced from PubChem (CID 144893719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).