N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

C20H16BrN3O3S — CID 27567853

IUPACN-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C20H16BrN3O3S/c21-15-9-11-16(12-10-15)22-20(25)14-7-5-13(6-8-14)19-23-17-3-1-2-4-18(17)28(26,27)24-19/h1-12,19,23-24H,(H,22,25)/t19-/m1/s1
InChIKeyAUUDYGROXWYABW-LJQANCHMSA-N
MW458.34 g/mol
LogP4.10
Rot. Bonds3

About N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide

N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (PubChem CID 27567853) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
PubChem CID27567853
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC NameN-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C20H16BrN3O3S/c21-15-9-11-16(12-10-15)22-20(25)14-7-5-13(6-8-14)19-23-17-3-1-2-4-18(17)28(26,27)24-19/h1-12,19,23-24H,(H,22,25)/t19-/m1/s1
InChIKeyAUUDYGROXWYABW-LJQANCHMSA-N
XLogP4.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92876196
N-(2-chloro-4-methylphenyl)-4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzamide
CID 46369447
N-(2-chloro-4-methylphenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 92715079
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912
2-[(4-bromophenyl)carbamoyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-olate
CID 134112343
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
N-(3-bromophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-3-carboxamide
CID 16875871
4-bromo-N-[4-(carbamoylamino)phenyl]benzamide
CID 33151789
potassium 4-[(4-bromobenzoyl)amino]benzoate
CID 144812194
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999
4-[(4-bromobenzoyl)amino]-N-naphthalen-1-ylbenzamide
CID 1215843

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide (CID 27567853) is N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is O=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
The InChIKey is AUUDYGROXWYABW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c21-15-9-11-16(12-10-15)22-20(25)14-7-5-13(6-8-14)19-23-17-3-1-2-4-18(17)28(26,27)24-19/h1-12,19,23-24H,(H,22,25)/t19-/m1/s1.
What are the key properties of N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide?
N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide has a molecular weight of 458.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide is sourced from PubChem (CID 27567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).