4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

C21H29N5O4S — CID 54284507

IUPAC4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H29N5O4S/c1-30-19-6-8-20(9-7-19)31(28,29)26-12-10-25(11-13-26)15-18(27)14-24-17-4-2-16(3-5-17)21(22)23/h2-9,18,24,27H,10-15H2,1H3,(H3,22,23)
InChIKeyRTDMPUOFGAMCOL-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.76
Rot. Bonds9

About 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (PubChem CID 54284507) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
PubChem CID54284507
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H29N5O4S/c1-30-19-6-8-20(9-7-19)31(28,29)26-12-10-25(11-13-26)15-18(27)14-24-17-4-2-16(3-5-17)21(22)23/h2-9,18,24,27H,10-15H2,1H3,(H3,22,23)
InChIKeyRTDMPUOFGAMCOL-UHFFFAOYSA-N
XLogP0.76
TPSA131.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.76
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (CID 54284507) is 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The InChIKey is RTDMPUOFGAMCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-30-19-6-8-20(9-7-19)31(28,29)26-12-10-25(11-13-26)15-18(27)14-24-17-4-2-16(3-5-17)21(22)23/h2-9,18,24,27H,10-15H2,1H3,(H3,22,23).
What are the key properties of 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide has a molecular weight of 447.56 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54284507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).