6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide

C17H15FN6O3S — CID 135502711

IUPAC6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)nc1
InChIInChI=1S/C17H15FN6O3S/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(8-21-14)28(19,26)27/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)(H2,19,26,27)/b23-13+
InChIKeyCUQWUCULNRRVSG-YDZHTSKRSA-N
MW402.41 g/mol
LogP1.30
Rot. Bonds3

About 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide

6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide (PubChem CID 135502711) has the molecular formula C17H15FN6O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide
PubChem CID135502711
Molecular FormulaC17H15FN6O3S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC Name6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)nc1
InChIInChI=1S/C17H15FN6O3S/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(8-21-14)28(19,26)27/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)(H2,19,26,27)/b23-13+
InChIKeyCUQWUCULNRRVSG-YDZHTSKRSA-N
XLogP1.30
TPSA142.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hymenialdisine, 28v
CID 135430153
Hymenialdisine, 28t
CID 135454807
Hymenialdisine, 28w
CID 135457810
Hymenialdisine, 28ag
CID 135457874
Hymenialdisine, 28af
CID 135495145
Hymenialdisine, 28ac
CID 135499839
Hymenialdisine, 28g
CID 135409510
Hymenialdisine, 28h
CID 135423293
Hymenialdisine, 28ab
CID 135454853
Hymenialdisine, 28ad
CID 135508476
Hymenialdisine, 28f
CID 135546418
Hymenialdisine, 28q
CID 135496169

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide (CID 135502711) is 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide is NS(=O)(=O)c1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)nc1.
What is the InChIKey of 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide?
The InChIKey is CUQWUCULNRRVSG-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H15FN6O3S/c18-9-1-3-12-11(7-9)15-13(5-6-20-17(25)16(15)22-12)23-24-14-4-2-10(8-21-14)28(19,26)27/h1-4,7-8,22H,5-6H2,(H,20,25)(H,21,24)(H2,19,26,27)/b23-13+.
What are the key properties of 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide?
6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide has a molecular weight of 402.41 g/mol, XLogP of 1.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-(7-fluoro-1-oxo-2,3,4,10-tetrahydroazepino[3,4-b]indol-5-ylidene)hydrazinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 135502711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).