3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C16H29FN8O3S2 — CID 142520109

IUPAC3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCCNSc1ccc(N2CCC(F)(CO)CC2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C16H29FN8O3S2/c17-16(10-26)4-8-25(9-5-16)11-2-3-12(29-22-7-1-6-18)14(30(21,27)28)13(11)15(19)23-24-20/h2-3,22,24,26H,1,4-10,18,20H2,(H2,19,23)(H2,21,27,28)
InChIKeyIJFIXFPWJRQDMY-UHFFFAOYSA-N
MW464.59 g/mol
LogP-1.34
Rot. Bonds10

About 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 142520109) has the molecular formula C16H29FN8O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID142520109
Molecular FormulaC16H29FN8O3S2
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCCCNSc1ccc(N2CCC(F)(CO)CC2)c(/C(N)=N/NN)c1S(N)(=O)=O
InChIInChI=1S/C16H29FN8O3S2/c17-16(10-26)4-8-25(9-5-16)11-2-3-12(29-22-7-1-6-18)14(30(21,27)28)13(11)15(19)23-24-20/h2-3,22,24,26H,1,4-10,18,20H2,(H2,19,23)(H2,21,27,28)
InChIKeyIJFIXFPWJRQDMY-UHFFFAOYSA-N
XLogP-1.34
TPSA198.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 5-1.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 142520109) is 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NCCCNSc1ccc(N2CCC(F)(CO)CC2)c(/C(N)=N/NN)c1S(N)(=O)=O.
What is the InChIKey of 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is IJFIXFPWJRQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN8O3S2/c17-16(10-26)4-8-25(9-5-16)11-2-3-12(29-22-7-1-6-18)14(30(21,27)28)13(11)15(19)23-24-20/h2-3,22,24,26H,1,4-10,18,20H2,(H2,19,23)(H2,21,27,28).
What are the key properties of 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 464.59 g/mol, XLogP of -1.34, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)sulfanyl-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 142520109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).