N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C24H26FN5O4S2 — CID 11713491

IUPACN-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C24H26FN5O4S2/c1-34-23-5-3-19-24(29-23)17(18(25)12-26-19)7-9-30-8-6-15(13-30)11-27-36(32,33)16-2-4-21-20(10-16)28-22(31)14-35-21/h2-5,10,12,15,27H,6-9,11,13-14H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyHTKGTXYWJIZZLQ-HNNXBMFYSA-N
MW531.64 g/mol
LogP2.66
Rot. Bonds8

About N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 11713491) has the molecular formula C24H26FN5O4S2 and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID11713491
Molecular FormulaC24H26FN5O4S2
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC NameN-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc2ncc(F)c(CCN3CC[C@@H](CNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C24H26FN5O4S2/c1-34-23-5-3-19-24(29-23)17(18(25)12-26-19)7-9-30-8-6-15(13-30)11-27-36(32,33)16-2-4-21-20(10-16)28-22(31)14-35-21/h2-5,10,12,15,27H,6-9,11,13-14H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyHTKGTXYWJIZZLQ-HNNXBMFYSA-N
XLogP2.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 11713491) is N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is COc1ccc2ncc(F)c(CCN3CC[C@@H](CNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1.
What is the InChIKey of N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is HTKGTXYWJIZZLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26FN5O4S2/c1-34-23-5-3-19-24(29-23)17(18(25)12-26-19)7-9-30-8-6-15(13-30)11-27-36(32,33)16-2-4-21-20(10-16)28-22(31)14-35-21/h2-5,10,12,15,27H,6-9,11,13-14H2,1H3,(H,28,31)/t15-/m0/s1.
What are the key properties of N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 531.64 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 11713491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).