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

C22H29N5O3S — CID 139910170

IUPAC4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c23-22(24)19-6-8-20(9-7-19)25-16-21(28)17-26-11-13-27(14-12-26)31(29,30)15-10-18-4-2-1-3-5-18/h1-10,15,21,25,28H,11-14,16-17H2,(H3,23,24)/b15-10+
InChIKeyVHPPCELPTVBAOZ-XNTDXEJSSA-N
MW443.57 g/mol
LogP1.36
Rot. Bonds9

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

4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (PubChem CID 139910170) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
PubChem CID139910170
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N5O3S/c23-22(24)19-6-8-20(9-7-19)25-16-21(28)17-26-11-13-27(14-12-26)31(29,30)15-10-18-4-2-1-3-5-18/h1-10,15,21,25,28H,11-14,16-17H2,(H3,23,24)/b15-10+
InChIKeyVHPPCELPTVBAOZ-XNTDXEJSSA-N
XLogP1.36
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.36
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'}

Analyze 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
CID 162335768
4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 54237878
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 6212489
(2S)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 8761717
4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
CID 141009959
1-(2,5-dimethylphenoxy)-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 16553382
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide (CID 139910170) is 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
The InChIKey is VHPPCELPTVBAOZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H29N5O3S/c23-22(24)19-6-8-20(9-7-19)25-16-21(28)17-26-11-13-27(14-12-26)31(29,30)15-10-18-4-2-1-3-5-18/h1-10,15,21,25,28H,11-14,16-17H2,(H3,23,24)/b15-10+.
What are the key properties of 4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide has a molecular weight of 443.57 g/mol, XLogP of 1.36, 9 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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 139910170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).