4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide

C27H34N4O4S — CID 54060848

IUPAC4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N4O4S/c1-19(2)21-8-14-26(15-9-21)36(33,34)31(17-20-4-12-25(35-3)13-5-20)18-24(32)16-30-23-10-6-22(7-11-23)27(28)29/h4-15,19,24,30,32H,16-18H2,1-3H3,(H3,28,29)
InChIKeyLZOWXINURYQGJZ-UHFFFAOYSA-N
MW510.66 g/mol
LogP3.77
Rot. Bonds12

About 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide (PubChem CID 54060848) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
PubChem CID54060848
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C27H34N4O4S/c1-19(2)21-8-14-26(15-9-21)36(33,34)31(17-20-4-12-25(35-3)13-5-20)18-24(32)16-30-23-10-6-22(7-11-23)27(28)29/h4-15,19,24,30,32H,16-18H2,1-3H3,(H3,28,29)
InChIKeyLZOWXINURYQGJZ-UHFFFAOYSA-N
XLogP3.77
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide (CID 54060848) is 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is LZOWXINURYQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-19(2)21-8-14-26(15-9-21)36(33,34)31(17-20-4-12-25(35-3)13-5-20)18-24(32)16-30-23-10-6-22(7-11-23)27(28)29/h4-15,19,24,30,32H,16-18H2,1-3H3,(H3,28,29).
What are the key properties of 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 510.66 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(4-methoxyphenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54060848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).