4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide

C22H32N4O3S — CID 139910173

IUPAC4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C22H32N4O3S/c1-4-22(2,3)17-7-11-20(12-8-17)30(28,29)15-25-13-19(27)14-26-18-9-5-16(6-10-18)21(23)24/h5-12,19,25-27H,4,13-15H2,1-3H3,(H3,23,24)
InChIKeyGRZORGHVWMNESS-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.45
Rot. Bonds11

About 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide (PubChem CID 139910173) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
PubChem CID139910173
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C22H32N4O3S/c1-4-22(2,3)17-7-11-20(12-8-17)30(28,29)15-25-13-19(27)14-26-18-9-5-16(6-10-18)21(23)24/h5-12,19,25-27H,4,13-15H2,1-3H3,(H3,23,24)
InChIKeyGRZORGHVWMNESS-UHFFFAOYSA-N
XLogP2.45
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.45
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-propylphenyl)sulfonylmethylamino]propyl]amino]benzenecarboximidamide
CID 141009948
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-ethylsulfonylanilino)-4,4-dimethylpentan-2-ol
CID 102846374
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethylsulfonyl]benzenecarboximidamide
CID 104552226
4-methyl-1-(4-propylsulfonylanilino)pentan-2-ol
CID 107153331
acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
CID 162335768

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide (CID 139910173) is 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CNCS(=O)(=O)c2ccc(C(C)(C)CC)cc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is GRZORGHVWMNESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-22(2,3)17-7-11-20(12-8-17)30(28,29)15-25-13-19(27)14-26-18-9-5-16(6-10-18)21(23)24/h5-12,19,25-27H,4,13-15H2,1-3H3,(H3,23,24).
What are the key properties of 4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 432.59 g/mol, XLogP of 2.45, 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-(2-methylbutan-2-yl)phenyl]sulfonylmethylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 139910173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).