N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H24N4O6S3 — CID 135976566

IUPACN-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-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]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccs3)C1=O)N2
InChIInChI=1S/C23H24N4O6S3/c1-35(30,31)25-14-6-7-16-17(10-14)36(32,33)26-22(24-16)19-21(28)18-12-4-5-13(9-12)20(18)27(23(19)29)11-15-3-2-8-34-15/h2-3,6-8,10,12-13,18,20,25,28H,4-5,9,11H2,1H3,(H,24,26)/t12-,13+,18+,20-/m0/s1
InChIKeyWTSVHDJJSNXQBI-ZLSUJJLUSA-N
MW548.67 g/mol
LogP2.90
Rot. Bonds5

About N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135976566) has the molecular formula C23H24N4O6S3 and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135976566
Molecular FormulaC23H24N4O6S3
Molecular Weight548.67 g/mol
Exact Mass548.09
IUPAC NameN-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-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]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccs3)C1=O)N2
InChIInChI=1S/C23H24N4O6S3/c1-35(30,31)25-14-6-7-16-17(10-14)36(32,33)26-22(24-16)19-21(28)18-12-4-5-13(9-12)20(18)27(23(19)29)11-15-3-2-8-34-15/h2-3,6-8,10,12-13,18,20,25,28H,4-5,9,11H2,1H3,(H,24,26)/t12-,13+,18+,20-/m0/s1
InChIKeyWTSVHDJJSNXQBI-ZLSUJJLUSA-N
XLogP2.90
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-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-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135976566) is N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-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]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3cccs3)C1=O)N2.
What is the InChIKey of N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is WTSVHDJJSNXQBI-ZLSUJJLUSA-N. The full InChI is InChI=1S/C23H24N4O6S3/c1-35(30,31)25-14-6-7-16-17(10-14)36(32,33)26-22(24-16)19-21(28)18-12-4-5-13(9-12)20(18)27(23(19)29)11-15-3-2-8-34-15/h2-3,6-8,10,12-13,18,20,25,28H,4-5,9,11H2,1H3,(H,24,26)/t12-,13+,18+,20-/m0/s1.
What are the key properties of N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,2S,7R,8S)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135976566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).