3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide

C20H29N7O3S2 — CID 145214857

IUPAC3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide
SMILESNCCS(=O)c1ccc(-c2ccc(C3CCNCC3)cc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C20H29N7O3S2/c21-9-12-31(28)17-6-5-16(18(20(22)26-27-23)19(17)32(24,29)30)15-3-1-13(2-4-15)14-7-10-25-11-8-14/h1-6,14,25,27H,7-12,21,23H2,(H2,22,26)(H2,24,29,30)
InChIKeyYPTNYXYNQCMUKV-UHFFFAOYSA-N
MW479.63 g/mol
LogP-0.38
Rot. Bonds8

About 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide

3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide (PubChem CID 145214857) has the molecular formula C20H29N7O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide
PubChem CID145214857
Molecular FormulaC20H29N7O3S2
Molecular Weight479.63 g/mol
Exact Mass479.18
IUPAC Name3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide
SMILESNCCS(=O)c1ccc(-c2ccc(C3CCNCC3)cc2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C20H29N7O3S2/c21-9-12-31(28)17-6-5-16(18(20(22)26-27-23)19(17)32(24,29)30)15-3-1-13(2-4-15)14-7-10-25-11-8-14/h1-6,14,25,27H,7-12,21,23H2,(H2,22,26)(H2,24,29,30)
InChIKeyYPTNYXYNQCMUKV-UHFFFAOYSA-N
XLogP-0.38
TPSA191.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide (CID 145214857) is 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide is NCCS(=O)c1ccc(-c2ccc(C3CCNCC3)cc2)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide?
The InChIKey is YPTNYXYNQCMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3S2/c21-9-12-31(28)17-6-5-16(18(20(22)26-27-23)19(17)32(24,29)30)15-3-1-13(2-4-15)14-7-10-25-11-8-14/h1-6,14,25,27H,7-12,21,23H2,(H2,22,26)(H2,24,29,30).
What are the key properties of 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide?
3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide has a molecular weight of 479.63 g/mol, XLogP of -0.38, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfinyl)-N'-hydrazinyl-6-(4-piperidin-4-ylphenyl)-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 145214857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).