N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

C26H28FN3O5S2 — CID 91209661

IUPACN-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(C1CN(Cc3ccc(F)cc3)C3C(C1=O)[C@H]1CC[C@@H]3C1)=N2
InChIInChI=1S/C26H28FN3O5S2/c1-36(32,33)29-19-8-9-21-23(11-19)37(34,35)14-22(28-21)20-13-30(12-15-2-6-18(27)7-3-15)25-17-5-4-16(10-17)24(25)26(20)31/h2-3,6-9,11,16-17,20,24-25,29H,4-5,10,12-14H2,1H3/t16-,17+,20?,24?,25?/m0/s1
InChIKeyCPJPIPJQXCMUDW-APCVPOLFSA-N
MW545.66 g/mol
LogP3.17
Rot. Bonds5

About N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 91209661) has the molecular formula C26H28FN3O5S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID91209661
Molecular FormulaC26H28FN3O5S2
Molecular Weight545.66 g/mol
Exact Mass545.15
IUPAC NameN-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(C1CN(Cc3ccc(F)cc3)C3C(C1=O)[C@H]1CC[C@@H]3C1)=N2
InChIInChI=1S/C26H28FN3O5S2/c1-36(32,33)29-19-8-9-21-23(11-19)37(34,35)14-22(28-21)20-13-30(12-15-2-6-18(27)7-3-15)25-17-5-4-16(10-17)24(25)26(20)31/h2-3,6-9,11,16-17,20,24-25,29H,4-5,10,12-14H2,1H3/t16-,17+,20?,24?,25?/m0/s1
InChIKeyCPJPIPJQXCMUDW-APCVPOLFSA-N
XLogP3.17
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 91209661) is N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)CC(C1CN(Cc3ccc(F)cc3)C3C(C1=O)[C@H]1CC[C@@H]3C1)=N2.
What is the InChIKey of N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is CPJPIPJQXCMUDW-APCVPOLFSA-N. The full InChI is InChI=1S/C26H28FN3O5S2/c1-36(32,33)29-19-8-9-21-23(11-19)37(34,35)14-22(28-21)20-13-30(12-15-2-6-18(27)7-3-15)25-17-5-4-16(10-17)24(25)26(20)31/h2-3,6-9,11,16-17,20,24-25,29H,4-5,10,12-14H2,1H3/t16-,17+,20?,24?,25?/m0/s1.
What are the key properties of N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 545.66 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-6-oxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91209661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).