5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

C21H21FN2O2S — CID 123818744

IUPAC5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(CN1)C2
InChIInChI=1S/C21H21FN2O2S/c1-24-19-8-6-16(27(25,26)15-4-2-3-14(22)10-15)11-17(19)21-18-7-5-13(12-23-18)9-20(21)24/h2-4,6,8,10-11,13,18,23H,5,7,9,12H2,1H3
InChIKeyAKCGHZCFWDYWET-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.75
Rot. Bonds2

About 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene

5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (PubChem CID 123818744) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
PubChem CID123818744
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(CN1)C2
InChIInChI=1S/C21H21FN2O2S/c1-24-19-8-6-16(27(25,26)15-4-2-3-14(22)10-15)11-17(19)21-18-7-5-13(12-23-18)9-20(21)24/h2-4,6,8,10-11,13,18,23H,5,7,9,12H2,1H3
InChIKeyAKCGHZCFWDYWET-UHFFFAOYSA-N
XLogP3.75
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 52913102
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 52913219
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67173175
9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258844
N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
CID 67085076
5-(1H-indol-5-ylsulfonyl)-7-methoxy-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene
CID 123138953
9-methyl-5-thiophen-3-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085227
5-(1H-indol-7-ylsulfonyl)-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258862
5-(1-ethylindol-5-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258833
5-[(5-chloro-3-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258823
9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67085265
9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 57392615

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene (CID 123818744) is 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(CN1)C2.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
The InChIKey is AKCGHZCFWDYWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-24-19-8-6-16(27(25,26)15-4-2-3-14(22)10-15)11-17(19)21-18-7-5-13(12-23-18)9-20(21)24/h2-4,6,8,10-11,13,18,23H,5,7,9,12H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene?
5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene has a molecular weight of 384.48 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-9-methyl-9,14-diazatetracyclo[10.2.2.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 123818744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).