N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide

C12H15N5O3S — CID 77021181

IUPACN'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide
SMILESCc1ncc(S(=O)(=O)N(C)c2ccc(C(N)=NO)cc2)[nH]1
InChIInChI=1S/C12H15N5O3S/c1-8-14-7-11(15-8)21(19,20)17(2)10-5-3-9(4-6-10)12(13)16-18/h3-7,18H,1-2H3,(H2,13,16)(H,14,15)
InChIKeySNULMJFSYDLFNJ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.64
Rot. Bonds4

About N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide

N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide (PubChem CID 77021181) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide
PubChem CID77021181
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide
SMILESCc1ncc(S(=O)(=O)N(C)c2ccc(C(N)=NO)cc2)[nH]1
InChIInChI=1S/C12H15N5O3S/c1-8-14-7-11(15-8)21(19,20)17(2)10-5-3-9(4-6-10)12(13)16-18/h3-7,18H,1-2H3,(H2,13,16)(H,14,15)
InChIKeySNULMJFSYDLFNJ-UHFFFAOYSA-N
XLogP0.64
TPSA124.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide (CID 77021181) is N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide is Cc1ncc(S(=O)(=O)N(C)c2ccc(C(N)=NO)cc2)[nH]1.
What is the InChIKey of N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide?
The InChIKey is SNULMJFSYDLFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8-14-7-11(15-8)21(19,20)17(2)10-5-3-9(4-6-10)12(13)16-18/h3-7,18H,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide?
N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide has a molecular weight of 309.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]benzenecarboximidamide is sourced from PubChem (CID 77021181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).