4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

C22H26N4O4S — CID 54484260

IUPAC4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-16(4-8-18)22(23)24)31(28,29)21-10-6-15-5-9-20(30-2)11-17(15)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24)
InChIKeyXREIMEKZUHOWTA-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.23
Rot. Bonds9

About 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (PubChem CID 54484260) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
PubChem CID54484260
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-16(4-8-18)22(23)24)31(28,29)21-10-6-15-5-9-20(30-2)11-17(15)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24)
InChIKeyXREIMEKZUHOWTA-UHFFFAOYSA-N
XLogP2.23
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.23
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-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (CID 54484260) is 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is XREIMEKZUHOWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-16(4-8-18)22(23)24)31(28,29)21-10-6-15-5-9-20(30-2)11-17(15)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24).
What are the key properties of 4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 442.54 g/mol, XLogP of 2.23, 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-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54484260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).