4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide

C21H30N4O4S — CID 56984241

IUPAC4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(CCCC)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H30N4O4S/c1-3-4-13-25(30(27,28)20-11-9-19(29-2)10-12-20)15-18(26)14-24-17-7-5-16(6-8-17)21(22)23/h5-12,18,24,26H,3-4,13-15H2,1-2H3,(H3,22,23)
InChIKeyJQZOZQUBYFAMRR-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.24
Rot. Bonds12

About 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide

4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide (PubChem CID 56984241) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
PubChem CID56984241
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN(CCCC)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H30N4O4S/c1-3-4-13-25(30(27,28)20-11-9-19(29-2)10-12-20)15-18(26)14-24-17-7-5-16(6-8-17)21(22)23/h5-12,18,24,26H,3-4,13-15H2,1-2H3,(H3,22,23)
InChIKeyJQZOZQUBYFAMRR-UHFFFAOYSA-N
XLogP2.24
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.24
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-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide (CID 56984241) is 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN(CCCC)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
The InChIKey is JQZOZQUBYFAMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-4-13-25(30(27,28)20-11-9-19(29-2)10-12-20)15-18(26)14-24-17-7-5-16(6-8-17)21(22)23/h5-12,18,24,26H,3-4,13-15H2,1-2H3,(H3,22,23).
What are the key properties of 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide?
4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide has a molecular weight of 434.56 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[butyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]amino]benzenecarboximidamide is sourced from PubChem (CID 56984241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).