4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

C18H24N4O4S — CID 54121743

IUPAC4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H24N4O4S/c1-22(27(24,25)17-9-7-16(26-2)8-10-17)12-15(23)11-21-14-5-3-13(4-6-14)18(19)20/h3-10,15,21,23H,11-12H2,1-2H3,(H3,19,20)
InChIKeyNOEOEZGCWDAYRV-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.07
Rot. Bonds9

About 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (PubChem CID 54121743) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
PubChem CID54121743
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H24N4O4S/c1-22(27(24,25)17-9-7-16(26-2)8-10-17)12-15(23)11-21-14-5-3-13(4-6-14)18(19)20/h3-10,15,21,23H,11-12H2,1-2H3,(H3,19,20)
InChIKeyNOEOEZGCWDAYRV-UHFFFAOYSA-N
XLogP1.07
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (CID 54121743) is 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is NOEOEZGCWDAYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-22(27(24,25)17-9-7-16(26-2)8-10-17)12-15(23)11-21-14-5-3-13(4-6-14)18(19)20/h3-10,15,21,23H,11-12H2,1-2H3,(H3,19,20).
What are the key properties of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 392.48 g/mol, XLogP of 1.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54121743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).