2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide

C23H27F2N3O2S2 — CID 163808584

IUPAC2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCNc1nc2c(s1)CCCC1C=CC(F)=CC21)c1ccccc1F
InChIInChI=1S/C23H27F2N3O2S2/c24-17-12-11-16-7-6-9-20-22(18(16)15-17)28-23(31-20)26-13-4-1-5-14-27-32(29,30)21-10-3-2-8-19(21)25/h2-3,8,10-12,15-16,18,27H,1,4-7,9,13-14H2,(H,26,28)
InChIKeyNLGOGEMHUYJODI-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.30
Rot. Bonds9

About 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide

2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide (PubChem CID 163808584) has the molecular formula C23H27F2N3O2S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide
PubChem CID163808584
Molecular FormulaC23H27F2N3O2S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCCNc1nc2c(s1)CCCC1C=CC(F)=CC21)c1ccccc1F
InChIInChI=1S/C23H27F2N3O2S2/c24-17-12-11-16-7-6-9-20-22(18(16)15-17)28-23(31-20)26-13-4-1-5-14-27-32(29,30)21-10-3-2-8-19(21)25/h2-3,8,10-12,15-16,18,27H,1,4-7,9,13-14H2,(H,26,28)
InChIKeyNLGOGEMHUYJODI-UHFFFAOYSA-N
XLogP5.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide with MolForge

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Related Compounds

N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]-2-fluorobenzenesulfonamide
CID 22254097
N-(3-cyclopropylpropyl)-2-fluorobenzenesulfonamide
CID 115638756
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-[3-(cyclohexylamino)propyl]-2-fluorobenzenesulfonamide
CID 2093654
2-fluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 74225171
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-4,6-difluorocyclohexa-1,5-diene-1-sulfonamide
CID 89336414
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-fluorobenzenesulfonamide
CID 60539994
2,6-dichloro-N-[6-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)hexyl]benzenesulfonamide
CID 22253968
N-cyclopropyl-2-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxamide
CID 24737498
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
2-fluoro-N-[2-(2-phenylmorpholin-4-yl)ethyl]benzenesulfonamide
CID 16892682
4-methyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62956816

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide (CID 163808584) is 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide is O=S(=O)(NCCCCCNc1nc2c(s1)CCCC1C=CC(F)=CC21)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide?
The InChIKey is NLGOGEMHUYJODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2S2/c24-17-12-11-16-7-6-9-20-22(18(16)15-17)28-23(31-20)26-13-4-1-5-14-27-32(29,30)21-10-3-2-8-19(21)25/h2-3,8,10-12,15-16,18,27H,1,4-7,9,13-14H2,(H,26,28).
What are the key properties of 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide?
2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide has a molecular weight of 479.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-2(6),3,11,13-tetraen-4-yl)amino]pentyl]benzenesulfonamide is sourced from PubChem (CID 163808584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).