7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide

C14H17N3O3S — CID 140980494

IUPAC7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)CCO)cc2c1
InChIInChI=1S/C14H17N3O3S/c15-14(16)12-4-3-11-2-1-10(7-13(11)8-12)9-17-21(19,20)6-5-18/h1-4,7-8,17-18H,5-6,9H2,(H3,15,16)
InChIKeyWEPTXAQKLQWTBS-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.54
Rot. Bonds6

About 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide

7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide (PubChem CID 140980494) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide
PubChem CID140980494
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)CCO)cc2c1
InChIInChI=1S/C14H17N3O3S/c15-14(16)12-4-3-11-2-1-10(7-13(11)8-12)9-17-21(19,20)6-5-18/h1-4,7-8,17-18H,5-6,9H2,(H3,15,16)
InChIKeyWEPTXAQKLQWTBS-UHFFFAOYSA-N
XLogP0.54
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-[[2-(dimethylamino)ethylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 140980484
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
4-[(cyclopropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114813447
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl butanoate
CID 57163246
7-[[3-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 22136751
6,7-dibromonaphthalene-2-carboximidamide;hydrochloride
CID 121232084
7-[3-(4-carbamimidoylphenyl)phenyl]naphthalene-2-carboximidamide
CID 164611720
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
3-[(4-methoxyphenyl)methylsulfamoyl]benzenecarboximidamide;hydrochloride
CID 71456775
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
CID 57160258

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide (CID 140980494) is 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(CNS(=O)(=O)CCO)cc2c1.
What is the InChIKey of 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide?
The InChIKey is WEPTXAQKLQWTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-14(16)12-4-3-11-2-1-10(7-13(11)8-12)9-17-21(19,20)6-5-18/h1-4,7-8,17-18H,5-6,9H2,(H3,15,16).
What are the key properties of 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide?
7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide has a molecular weight of 307.38 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hydroxyethylsulfonylamino)methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 140980494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).