4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

C25H31N5O4S — CID 70074881

IUPAC4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc4cc(OC)ccc4c3)CC2)cc1
InChIInChI=1S/C25H31N5O4S/c1-34-23-8-4-20-15-24(9-5-19(20)14-23)35(32,33)30-12-10-29(11-13-30)17-22(31)16-28-21-6-2-18(3-7-21)25(26)27/h2-9,14-15,22,28,31H,10-13,16-17H2,1H3,(H3,26,27)
InChIKeyOMTZTZPABFIQBA-UHFFFAOYSA-N
MW497.62 g/mol
LogP1.91
Rot. Bonds9

About 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (PubChem CID 70074881) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
PubChem CID70074881
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc4cc(OC)ccc4c3)CC2)cc1
InChIInChI=1S/C25H31N5O4S/c1-34-23-8-4-20-15-24(9-5-19(20)14-23)35(32,33)30-12-10-29(11-13-30)17-22(31)16-28-21-6-2-18(3-7-21)25(26)27/h2-9,14-15,22,28,31H,10-13,16-17H2,1H3,(H3,26,27)
InChIKeyOMTZTZPABFIQBA-UHFFFAOYSA-N
XLogP1.91
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.91
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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Related Compounds

4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009958
4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 54237878
4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
CID 54381467
acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
CID 162335768
4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 139910170
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
6-methoxynaphthalene-2-carboximidamide
CID 3274917
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 142762335
1-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 50876377
4-[4-(2-amino-4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382188
1-[3-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55473085
acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
CID 162313111

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (CID 70074881) is 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc4cc(OC)ccc4c3)CC2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The InChIKey is OMTZTZPABFIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-34-23-8-4-20-15-24(9-5-19(20)14-23)35(32,33)30-12-10-29(11-13-30)17-22(31)16-28-21-6-2-18(3-7-21)25(26)27/h2-9,14-15,22,28,31H,10-13,16-17H2,1H3,(H3,26,27).
What are the key properties of 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide has a molecular weight of 497.62 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 70074881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).