13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

C17H22FN3O2S2 — CID 90893238

IUPAC13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCN(CCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2)S(=O)O
InChIInChI=1S/C17H22FN3O2S2/c1-21(25(22)23)10-3-2-9-19-17-20-16-14-11-13(18)8-7-12(14)5-4-6-15(16)24-17/h7-8,11H,2-6,9-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyLQLMGCVOMWLHIP-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.70
Rot. Bonds7

About 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene

13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (PubChem CID 90893238) has the molecular formula C17H22FN3O2S2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.

Molecular Properties

Compound Name13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
PubChem CID90893238
Molecular FormulaC17H22FN3O2S2
Molecular Weight383.51 g/mol
Exact Mass383.11
IUPAC Name13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
SMILESCN(CCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2)S(=O)O
InChIInChI=1S/C17H22FN3O2S2/c1-21(25(22)23)10-3-2-9-19-17-20-16-14-11-13(18)8-7-12(14)5-4-6-15(16)24-17/h7-8,11H,2-6,9-10H2,1H3,(H,19,20)(H,22,23)
InChIKeyLQLMGCVOMWLHIP-UHFFFAOYSA-N
XLogP3.70
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene with MolForge

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Related Compounds

tert-butyl N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]carbamate
CID 87830134
tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
CID 22000408
N-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 20651603
2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
CID 87263777
1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
CID 20651575
N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide;N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]thiophene-2-sulfonamide;methane
CID 158916408
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-(5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-yl)propanamide
CID 71602626
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
CID 10452467
6-fluoro-N-propan-2-yl-4H-indeno[1,2-d][1,3]thiazol-2-amine
CID 116531152
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 79143470

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The IUPAC name of 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene (CID 90893238) is 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene.
What is the SMILES notation for 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The canonical SMILES for 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is CN(CCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2)S(=O)O.
What is the InChIKey of 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
The InChIKey is LQLMGCVOMWLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S2/c1-21(25(22)23)10-3-2-9-19-17-20-16-14-11-13(18)8-7-12(14)5-4-6-15(16)24-17/h7-8,11H,2-6,9-10H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene?
13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene has a molecular weight of 383.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-4-[4-[methyl(sulfino)amino]butylamino]-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene is sourced from PubChem (CID 90893238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).