N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide

C21H20FN3O3S — CID 14987076

IUPACN-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide
SMILESN#CCCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H20FN3O3S/c22-14-2-6-17(7-3-14)29(27,28)24-15-4-8-20-18(12-15)19-13-16(26)5-9-21(19)25(20)11-1-10-23/h2-3,5-7,9,13,15,24,26H,1,4,8,11-12H2
InChIKeyGDVKOFWJHDBKLQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.24
Rot. Bonds5

About N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide

N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 14987076) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide
PubChem CID14987076
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide
SMILESN#CCCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H20FN3O3S/c22-14-2-6-17(7-3-14)29(27,28)24-15-4-8-20-18(12-15)19-13-16(26)5-9-21(19)25(20)11-1-10-23/h2-3,5-7,9,13,15,24,26H,1,4,8,11-12H2
InChIKeyGDVKOFWJHDBKLQ-UHFFFAOYSA-N
XLogP3.24
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide (CID 14987076) is N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide is N#CCCn1c2c(c3cc(O)ccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is GDVKOFWJHDBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c22-14-2-6-17(7-3-14)29(27,28)24-15-4-8-20-18(12-15)19-13-16(26)5-9-21(19)25(20)11-1-10-23/h2-3,5-7,9,13,15,24,26H,1,4,8,11-12H2.
What are the key properties of N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide?
N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 413.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-cyanoethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazol-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 14987076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).