N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C27H27FN4O6S2 — CID 135959814

IUPACN-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3C4CCC(C5CC54)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C27H27FN4O6S2/c1-39(35,36)30-15-6-9-20-21(10-15)40(37,38)31-26(29-20)23-25(33)22-16-7-8-17(19-11-18(16)19)24(22)32(27(23)34)12-13-2-4-14(28)5-3-13/h2-6,9-10,16-19,22,24,30,33H,7-8,11-12H2,1H3,(H,29,31)/t16?,17?,18?,19?,22-,24+/m0/s1
InChIKeyXRNPGWZBNCJBFO-FPDFBABRSA-N
MW586.67 g/mol
LogP3.23
Rot. Bonds5

About N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135959814) has the molecular formula C27H27FN4O6S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135959814
Molecular FormulaC27H27FN4O6S2
Molecular Weight586.67 g/mol
Exact Mass586.14
IUPAC NameN-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3C4CCC(C5CC54)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C27H27FN4O6S2/c1-39(35,36)30-15-6-9-20-21(10-15)40(37,38)31-26(29-20)23-25(33)22-16-7-8-17(19-11-18(16)19)24(22)32(27(23)34)12-13-2-4-14(28)5-3-13/h2-6,9-10,16-19,22,24,30,33H,7-8,11-12H2,1H3,(H,29,31)/t16?,17?,18?,19?,22-,24+/m0/s1
InChIKeyXRNPGWZBNCJBFO-FPDFBABRSA-N
XLogP3.23
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135959814) is N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3C4CCC(C5CC54)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is XRNPGWZBNCJBFO-FPDFBABRSA-N. The full InChI is InChI=1S/C27H27FN4O6S2/c1-39(35,36)30-15-6-9-20-21(10-15)40(37,38)31-26(29-20)23-25(33)22-16-7-8-17(19-11-18(16)19)24(22)32(27(23)34)12-13-2-4-14(28)5-3-13/h2-6,9-10,16-19,22,24,30,33H,7-8,11-12H2,1H3,(H,29,31)/t16?,17?,18?,19?,22-,24+/m0/s1.
What are the key properties of N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 586.67 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135959814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).