N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C17H14BrNO3S — CID 8873718

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)C1=COCCO1
InChIInChI=1S/C17H14BrNO3S/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-17(20)16-11-21-9-10-22-16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyTYAPBBPNDNPXNY-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.43
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 8873718) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID8873718
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)C1=COCCO1
InChIInChI=1S/C17H14BrNO3S/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-17(20)16-11-21-9-10-22-16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyTYAPBBPNDNPXNY-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 17423774
N-(6-fluoro-3-pyridinyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103789893
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 60793250
N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314955
N-[4-(4-bromophenyl)sulfanylphenyl]pyridine-4-carboxamide
CID 18270594
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 18081378
N-(2-bromo-5-fluorophenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 103753527
N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide
CID 2116645
3-bromo-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)benzoic acid
CID 63113038
N-(2-acetylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 51072460
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99717205
N-(2,6-dipyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99086144

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 8873718) is N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)C1=COCCO1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is TYAPBBPNDNPXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c18-12-1-5-14(6-2-12)23-15-7-3-13(4-8-15)19-17(20)16-11-21-9-10-22-16/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 392.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 8873718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).