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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Related Compounds

US10227331, Example 206
CID 135149633
US10227331, Example 6
CID 145713645
US10227331, Example 228
CID 145713697
US10227331, Example 236
CID 145713704
US10227331, Example 322
CID 145713731
3-(4-piperidin-4-ylphenyl)-6-piperidin-4-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149595
US10227331, Example 4
CID 145713517
US10227331, Example 5
CID 145713644
US10227331, Example 226
CID 145713695
US10227331, Example 227
CID 145713696
US10227331, Example 234
CID 145713702
US10227331, Example 235
CID 145713703

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).