CID 171096400

C21H20B2ClFN4O5S — CID 171096400

IUPAC—
SMILES[B]C([B])(O)N1CN(C(c2n[nH]c(=O)o2)[C@H](C)c2c(F)ccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H20B2ClFN4O5S/c1-10-4-6-14(25)17(11(10)2)12(3)18(19-26-27-20(30)34-19)29-9-28(21(22,23)31)15-8-13(24)5-7-16(15)35(29,32)33/h4-8,12,18,31H,9H2,1-3H3,(H,27,30)/t12-,18?/m1/s1
InChIKeyGRSXOXFETOMWNL-GKOGFXNCSA-N
MW516.56 g/mol
LogP2.03
Rot. Bonds5

About CID 171096400

CID 171096400 (PubChem CID 171096400) has the molecular formula C21H20B2ClFN4O5S and a molecular weight of 516.56 g/mol.

Molecular Properties

Compound NameCID 171096400
PubChem CID171096400
Molecular FormulaC21H20B2ClFN4O5S
Molecular Weight516.56 g/mol
Exact Mass516.10
IUPAC Name—
SMILES[B]C([B])(O)N1CN(C(c2n[nH]c(=O)o2)[C@H](C)c2c(F)ccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H20B2ClFN4O5S/c1-10-4-6-14(25)17(11(10)2)12(3)18(19-26-27-20(30)34-19)29-9-28(21(22,23)31)15-8-13(24)5-7-16(15)35(29,32)33/h4-8,12,18,31H,9H2,1-3H3,(H,27,30)/t12-,18?/m1/s1
InChIKeyGRSXOXFETOMWNL-GKOGFXNCSA-N
XLogP2.03
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096713
5-[(1S,2R)-1-(6-chloro-4,7-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096538
5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-yl]-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 176931540
5-[(1S,2R)-1-[6-chloro-1,1-dioxo-4-[[(2S)-oxolan-2-yl]methyl]-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096422
5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096359
6-chloro-2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-N,N,4-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazine-8-carboxamide
CID 171096771
5-[(1S,2R)-1-(8-acetyl-6-chloro-4-cyclopropyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096426
[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
CID 171096509
5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096418
5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096402
5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096521
5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 138535888

Frequently Asked Questions

What is the IUPAC name of CID 171096400?
The IUPAC name of CID 171096400 (CID 171096400) is not available.
What is the SMILES notation for CID 171096400?
The canonical SMILES for CID 171096400 is [B]C([B])(O)N1CN(C(c2n[nH]c(=O)o2)[C@H](C)c2c(F)ccc(C)c2C)S(=O)(=O)c2ccc(Cl)cc21.
What is the InChIKey of CID 171096400?
The InChIKey is GRSXOXFETOMWNL-GKOGFXNCSA-N. The full InChI is InChI=1S/C21H20B2ClFN4O5S/c1-10-4-6-14(25)17(11(10)2)12(3)18(19-26-27-20(30)34-19)29-9-28(21(22,23)31)15-8-13(24)5-7-16(15)35(29,32)33/h4-8,12,18,31H,9H2,1-3H3,(H,27,30)/t12-,18?/m1/s1.
What are the key properties of CID 171096400?
CID 171096400 has a molecular weight of 516.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171096400 is sourced from PubChem (CID 171096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).