(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15BrN2O4 — CID 7941793

IUPAC(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2O1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN2O4/c18-11-5-1-2-6-12(11)20-16(21)9-19-17(22)15-10-23-13-7-3-4-8-14(13)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyQAXVVDRHVBHDKO-HNNXBMFYSA-N
MW391.22 g/mol
LogP2.34
Rot. Bonds4

About (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7941793) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7941793
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2O1)Nc1ccccc1Br
InChIInChI=1S/C17H15BrN2O4/c18-11-5-1-2-6-12(11)20-16(21)9-19-17(22)15-10-23-13-7-3-4-8-14(13)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyQAXVVDRHVBHDKO-HNNXBMFYSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9456836
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4882812
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
N-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 78986031
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47250318
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136911335
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7941793) is (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CNC(=O)[C@@H]1COc2ccccc2O1)Nc1ccccc1Br.
What is the InChIKey of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QAXVVDRHVBHDKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-11-5-1-2-6-12(11)20-16(21)9-19-17(22)15-10-23-13-7-3-4-8-14(13)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 391.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7941793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).