N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide

C12H20N4O3S — CID 106339634

IUPACN'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
SMILESCS(=O)(=O)NCCCNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)15-8-4-7-14-9-10-5-2-3-6-11(10)12(13)16-17/h2-3,5-6,14-15,17H,4,7-9H2,1H3,(H2,13,16)
InChIKeySHIHSNXQMRXSIS-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.19
Rot. Bonds8

About N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide

N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide (PubChem CID 106339634) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
PubChem CID106339634
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC NameN'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide
SMILESCS(=O)(=O)NCCCNCc1ccccc1/C(N)=N/O
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)15-8-4-7-14-9-10-5-2-3-6-11(10)12(13)16-17/h2-3,5-6,14-15,17H,4,7-9H2,1H3,(H2,13,16)
InChIKeySHIHSNXQMRXSIS-UHFFFAOYSA-N
XLogP-0.19
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
CID 77027555
N-[3-[(2-fluorophenyl)methylamino]propyl]methanesulfonamide
CID 103611752
2-[(2-ethoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77025252
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
N-[3-[(2-cyanophenyl)methylamino]propyl]methanesulfonamide
CID 103616089
N-[3-[(2-cyclopropylphenyl)methylamino]propyl]methanesulfonamide
CID 103739279
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
2-(methanesulfonamidomethyl)benzamide
CID 69038851
N'-hydroxy-2-[[(1-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 77027428
N'-hydroxy-2-[(2-hydroxybutylamino)methyl]benzenecarboximidamide
CID 113492257

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide (CID 106339634) is N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide is CS(=O)(=O)NCCCNCc1ccccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide?
The InChIKey is SHIHSNXQMRXSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-20(18,19)15-8-4-7-14-9-10-5-2-3-6-11(10)12(13)16-17/h2-3,5-6,14-15,17H,4,7-9H2,1H3,(H2,13,16).
What are the key properties of N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide?
N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide has a molecular weight of 300.38 g/mol, XLogP of -0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[3-(methanesulfonamido)propylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106339634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).