[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol

C27H26F3N5O4S — CID 172515796

IUPAC[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(-c3ccc(CO)o3)n([C@H]3CCN(CCCC(F)(F)F)C3)c12
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)11-4-12-33-13-9-18(16-33)35-24-21-10-14-34(40(37,38)20-5-2-1-3-6-20)25(21)31-15-22(24)32-26(35)23-8-7-19(17-36)39-23/h1-3,5-8,10,14-15,18,36H,4,9,11-13,16-17H2/t18-/m0/s1
InChIKeyZUMAIMKHCDTJFR-SFHVURJKSA-N
MW573.60 g/mol
LogP4.96
Rot. Bonds8

About [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol

[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol (PubChem CID 172515796) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
PubChem CID172515796
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(-c3ccc(CO)o3)n([C@H]3CCN(CCCC(F)(F)F)C3)c12
InChIInChI=1S/C27H26F3N5O4S/c28-27(29,30)11-4-12-33-13-9-18(16-33)35-24-21-10-14-34(40(37,38)20-5-2-1-3-6-20)25(21)31-15-22(24)32-26(35)23-8-7-19(17-36)39-23/h1-3,5-8,10,14-15,18,36H,4,9,11-13,16-17H2/t18-/m0/s1
InChIKeyZUMAIMKHCDTJFR-SFHVURJKSA-N
XLogP4.96
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The IUPAC name of [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol (CID 172515796) is [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol.
What is the SMILES notation for [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The canonical SMILES for [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol is O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(-c3ccc(CO)o3)n([C@H]3CCN(CCCC(F)(F)F)C3)c12.
What is the InChIKey of [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
The InChIKey is ZUMAIMKHCDTJFR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c28-27(29,30)11-4-12-33-13-9-18(16-33)35-24-21-10-14-34(40(37,38)20-5-2-1-3-6-20)25(21)31-15-22(24)32-26(35)23-8-7-19(17-36)39-23/h1-3,5-8,10,14-15,18,36H,4,9,11-13,16-17H2/t18-/m0/s1.
What are the key properties of [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol?
[5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol has a molecular weight of 573.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]methanol is sourced from PubChem (CID 172515796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).