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

C25H33N5O4S — CID 57313474

IUPAC4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)CCN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1
InChIInChI=1S/C25H33N5O4S/c1-29(17-22(31)16-28-21-8-4-19(5-9-21)25(26)27)12-13-30(2)35(32,33)24-11-7-18-6-10-23(34-3)14-20(18)15-24/h4-11,14-15,22,28,31H,12-13,16-17H2,1-3H3,(H3,26,27)
InChIKeyICBFBPXWSQOSCA-UHFFFAOYSA-N
MW499.64 g/mol
LogP2.16
Rot. Bonds12

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

4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide (PubChem CID 57313474) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide
PubChem CID57313474
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)CCN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1
InChIInChI=1S/C25H33N5O4S/c1-29(17-22(31)16-28-21-8-4-19(5-9-21)25(26)27)12-13-30(2)35(32,33)24-11-7-18-6-10-23(34-3)14-20(18)15-24/h4-11,14-15,22,28,31H,12-13,16-17H2,1-3H3,(H3,26,27)
InChIKeyICBFBPXWSQOSCA-UHFFFAOYSA-N
XLogP2.16
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide (CID 57313474) is 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(C)CCN(C)S(=O)(=O)c2ccc3ccc(OC)cc3c2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is ICBFBPXWSQOSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-29(17-22(31)16-28-21-8-4-19(5-9-21)25(26)27)12-13-30(2)35(32,33)24-11-7-18-6-10-23(34-3)14-20(18)15-24/h4-11,14-15,22,28,31H,12-13,16-17H2,1-3H3,(H3,26,27).
What are the key properties of 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 499.64 g/mol, XLogP of 2.16, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 57313474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).