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

C22H26N4O4S — CID 141009958

IUPAC4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-20-8-4-17-11-21(9-5-16(17)10-20)31(28,29)14-25-12-19(27)13-26-18-6-2-15(3-7-18)22(23)24/h2-11,19,25-27H,12-14H2,1H3,(H3,23,24)
InChIKeyKMHAEAXFLRYEOQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.93
Rot. Bonds10

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

4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide (PubChem CID 141009958) 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)sulfonylmethylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
PubChem CID141009958
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-20-8-4-17-11-21(9-5-16(17)10-20)31(28,29)14-25-12-19(27)13-26-18-6-2-15(3-7-18)22(23)24/h2-11,19,25-27H,12-14H2,1H3,(H3,23,24)
InChIKeyKMHAEAXFLRYEOQ-UHFFFAOYSA-N
XLogP1.93
TPSA137.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.93
H-Bond Donors ≤ 55
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)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
CID 54381467
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009948
4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 139910173
6-methoxynaphthalene-2-carboximidamide
CID 3274917
4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
CID 141009959
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
2-amino-3-[(6-methoxynaphthalen-2-yl)amino]propan-1-ol
CID 115120355
3-amino-5-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonylmethylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 142630750
2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70005967
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide (CID 141009958) is 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is KMHAEAXFLRYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-30-20-8-4-17-11-21(9-5-16(17)10-20)31(28,29)14-25-12-19(27)13-26-18-6-2-15(3-7-18)22(23)24/h2-11,19,25-27H,12-14H2,1H3,(H3,23,24).
What are the key properties of 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 442.54 g/mol, XLogP of 1.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 141009958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).