(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C16H16FN3O4S — CID 95074180

IUPAC(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Nc3cc(F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H16FN3O4S/c1-24-12-5-2-10(3-6-12)9-18-16(21)15-19-13-8-11(17)4-7-14(13)25(22,23)20-15/h2-8,15,19-20H,9H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyBTUWTMKWHXWNIO-OAHLLOKOSA-N
MW365.39 g/mol
LogP1.18
Rot. Bonds4

About (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 95074180) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID95074180
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Name(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2Nc3cc(F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C16H16FN3O4S/c1-24-12-5-2-10(3-6-12)9-18-16(21)15-19-13-8-11(17)4-7-14(13)25(22,23)20-15/h2-8,15,19-20H,9H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyBTUWTMKWHXWNIO-OAHLLOKOSA-N
XLogP1.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 92876128
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
3-[(4-fluorophenyl)methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 109021164
4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46355323
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
(1R)-2,2-dichloro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 7959638
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
1-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048576
N-[(4-fluorophenyl)methyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 87005885
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005

Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 95074180) is (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2Nc3cc(F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is BTUWTMKWHXWNIO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c1-24-12-5-2-10(3-6-12)9-18-16(21)15-19-13-8-11(17)4-7-14(13)25(22,23)20-15/h2-8,15,19-20H,9H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 95074180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).