4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide

C18H23FN4O4S — CID 70074038

IUPAC4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H23FN4O4S/c1-23(28(25,26)15-7-8-17(27-2)16(19)9-15)11-14(24)10-22-13-5-3-12(4-6-13)18(20)21/h3-9,14,22,24H,10-11H2,1-2H3,(H3,20,21)
InChIKeyGMIJJQKKHCAHFV-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.21
Rot. Bonds9

About 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide

4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide (PubChem CID 70074038) has the molecular formula C18H23FN4O4S and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
PubChem CID70074038
Molecular FormulaC18H23FN4O4S
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H23FN4O4S/c1-23(28(25,26)15-7-8-17(27-2)16(19)9-15)11-14(24)10-22-13-5-3-12(4-6-13)18(20)21/h3-9,14,22,24H,10-11H2,1-2H3,(H3,20,21)
InChIKeyGMIJJQKKHCAHFV-UHFFFAOYSA-N
XLogP1.21
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.21
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-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide (CID 70074038) is 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The InChIKey is GMIJJQKKHCAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O4S/c1-23(28(25,26)15-7-8-17(27-2)16(19)9-15)11-14(24)10-22-13-5-3-12(4-6-13)18(20)21/h3-9,14,22,24H,10-11H2,1-2H3,(H3,20,21).
What are the key properties of 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide has a molecular weight of 410.47 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide is sourced from PubChem (CID 70074038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).