4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide

C20H28N4O3S — CID 141009948

IUPAC4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H28N4O3S/c1-2-3-15-4-10-19(11-5-15)28(26,27)14-23-12-18(25)13-24-17-8-6-16(7-9-17)20(21)22/h4-11,18,23-25H,2-3,12-14H2,1H3,(H3,21,22)
InChIKeyOXNMGWSNPRSUQI-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.72
Rot. Bonds11

About 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide (PubChem CID 141009948) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
PubChem CID141009948
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H28N4O3S/c1-2-3-15-4-10-19(11-5-15)28(26,27)14-23-12-18(25)13-24-17-8-6-16(7-9-17)20(21)22/h4-11,18,23-25H,2-3,12-14H2,1H3,(H3,21,22)
InChIKeyOXNMGWSNPRSUQI-UHFFFAOYSA-N
XLogP1.72
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.72
H-Bond Donors ≤ 55
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-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 139910173
4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009958
4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
CID 141009959
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
4-[[2-hydroxy-3-[(6-methoxynaphthalen-2-yl)sulfonyl-methylamino]propyl]amino]benzenecarboximidamide
CID 54381467
1-(4-propylanilino)propan-2-ol
CID 60884974
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
1-(4-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
4-methyl-1-(4-propylsulfonylanilino)pentan-2-ol
CID 107153331
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide (CID 141009948) is 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is OXNMGWSNPRSUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-2-3-15-4-10-19(11-5-15)28(26,27)14-23-12-18(25)13-24-17-8-6-16(7-9-17)20(21)22/h4-11,18,23-25H,2-3,12-14H2,1H3,(H3,21,22).
What are the key properties of 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 404.54 g/mol, XLogP of 1.72, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(4-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 141009948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).