N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

C20H14BrN3O3S — CID 29371074

IUPACN-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H14BrN3O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-12H,(H,22,24)(H,23,25)
InChIKeyNFLNNUMDPHWZFB-UHFFFAOYSA-N
MW456.32 g/mol
LogP4.26
Rot. Bonds3

About N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide

N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (PubChem CID 29371074) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
PubChem CID29371074
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC NameN-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H14BrN3O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-12H,(H,22,24)(H,23,25)
InChIKeyNFLNNUMDPHWZFB-UHFFFAOYSA-N
XLogP4.26
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-anilino-2-oxoethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55860499
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
N-[4-(benzimidazol-1-yl)phenyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55471614
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 166186204
N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119477085
N-(2-amino-2-oxo-1-phenylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55492519
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(2-ethoxy-3-pyridinyl)benzamide
CID 34950780
N-[1-(aminomethyl)cyclopentyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119566915
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]benzamide
CID 154835042
N-[2-(2,3-dichlorophenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55866596
[(2S)-3-oxobutan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzoate
CID 30669023
N-[cyclopentyl(thiophen-2-yl)methyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 46457317

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The IUPAC name of N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide (CID 29371074) is N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is O=C(Nc1ccc(Br)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
The InChIKey is NFLNNUMDPHWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-14-7-11-16(12-8-14)23-20(25)13-5-9-15(10-6-13)22-19-17-3-1-2-4-18(17)28(26,27)24-19/h1-12H,(H,22,24)(H,23,25).
What are the key properties of N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide?
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide has a molecular weight of 456.32 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide is sourced from PubChem (CID 29371074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).