3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide

C16H25FI2N8O5S2 — CID 159158729

IUPAC3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(C(=NI)/N=N/I)c1S(N)(=O)=O
InChIInChI=1S/C16H25FI2N8O5S2/c17-11-8-27(4-3-9(11)5-20)12-1-2-13(34(31,32)23-7-10(28)6-21)15(33(22,29)30)14(12)16(24-18)25-26-19/h1-2,9-11,23,28H,3-8,20-21H2,(H2,22,29,30)/b24-16?,26-25+/t9-,10+,11-/m0/s1
InChIKeyKKFMTFPGBOHLCE-ZBSMSZPKSA-N
MW746.37 g/mol
LogP-0.05
Rot. Bonds9

About 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide

3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide (PubChem CID 159158729) has the molecular formula C16H25FI2N8O5S2 and a molecular weight of 746.37 g/mol. Its IUPAC name is 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide
PubChem CID159158729
Molecular FormulaC16H25FI2N8O5S2
Molecular Weight746.37 g/mol
Exact Mass745.95
IUPAC Name3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(C(=NI)/N=N/I)c1S(N)(=O)=O
InChIInChI=1S/C16H25FI2N8O5S2/c17-11-8-27(4-3-9(11)5-20)12-1-2-13(34(31,32)23-7-10(28)6-21)15(33(22,29)30)14(12)16(24-18)25-26-19/h1-2,9-11,23,28H,3-8,20-21H2,(H2,22,29,30)/b24-16?,26-25+/t9-,10+,11-/m0/s1
InChIKeyKKFMTFPGBOHLCE-ZBSMSZPKSA-N
XLogP-0.05
TPSA218.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide (CID 159158729) is 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(C(=NI)/N=N/I)c1S(N)(=O)=O.
What is the InChIKey of 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide?
The InChIKey is KKFMTFPGBOHLCE-ZBSMSZPKSA-N. The full InChI is InChI=1S/C16H25FI2N8O5S2/c17-11-8-27(4-3-9(11)5-20)12-1-2-13(34(31,32)23-7-10(28)6-21)15(33(22,29)30)14(12)16(24-18)25-26-19/h1-2,9-11,23,28H,3-8,20-21H2,(H2,22,29,30)/b24-16?,26-25+/t9-,10+,11-/m0/s1.
What are the key properties of 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide?
3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide has a molecular weight of 746.37 g/mol, XLogP of -0.05, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-amino-2-hydroxypropyl]sulfamoyl]-6-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-N'-iodo-N-iodoimino-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 159158729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).