4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

C22H26N4O4S — CID 54381467

IUPAC4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-15(4-8-18)22(23)24)31(28,29)21-10-6-16-11-20(30-2)9-5-17(16)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24)
InChIKeyVAFDFOWVRWKPEY-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.23
Rot. Bonds9

About 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (PubChem CID 54381467) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
PubChem CID54381467
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-15(4-8-18)22(23)24)31(28,29)21-10-6-16-11-20(30-2)9-5-17(16)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24)
InChIKeyVAFDFOWVRWKPEY-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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Related Compounds

4-[[3-[(3-Fluoro-4-methoxyphenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
CID 70074038
4-[[1-(3-Methoxy-4-phenylmethoxyphenyl)-2-(naphthalen-2-ylsulfonylamino)ethyl]amino]benzenecarboximidamide
CID 53754768
4-[[3-[(3,5-Dimethoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
CID 53812767
4-[[3-[(6-Chloronaphthalen-2-yl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl]amino]benzenecarboximidamide
CID 53852430
4-[[2-Hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
CID 54060848
4-[[2-Hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
CID 54121743
4-[[2-Hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
CID 54196832
4-[[2-Hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 54284507
4-[[2-Hydroxy-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
CID 54484260
4-[[3-[Butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
CID 56984241
4-[5-[[4-(6-Methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 57093984
4-[[2-Hydroxy-3-[2-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]ethyl-methylamino]propyl]amino]benzenecarboximidamide
CID 57313474

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide (CID 54381467) is 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(C)S(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is VAFDFOWVRWKPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-26(14-19(27)13-25-18-7-3-15(4-8-18)22(23)24)31(28,29)21-10-6-16-11-20(30-2)9-5-17(16)12-21/h3-12,19,25,27H,13-14H2,1-2H3,(H3,23,24).
What are the key properties of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(6-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-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54381467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).