3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide

C13H15BrFNO2S — CID 111484646

IUPAC3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c14-10-7-9(1-2-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17)
InChIKeyCZDVMTLPSGRRDZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.58
Rot. Bonds3

About 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide

3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide (PubChem CID 111484646) has the molecular formula C13H15BrFNO2S and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
PubChem CID111484646
Molecular FormulaC13H15BrFNO2S
Molecular Weight348.24 g/mol
Exact Mass347.00
IUPAC Name3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFNO2S/c14-10-7-9(1-2-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17)
InChIKeyCZDVMTLPSGRRDZ-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 107952526
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
4-bromo-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64865903
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
3-bromo-N-[(1-cyclopropylcyclopropyl)methyl]-4-fluorobenzamide
CID 103839324
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039692
N-[(4-hydroxythian-4-yl)methyl]-1H-indole-6-carboxamide
CID 111484943
2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 71989703

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide (CID 111484646) is 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide is O=C(NCC1(O)CCSCC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The InChIKey is CZDVMTLPSGRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2S/c14-10-7-9(1-2-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17).
What are the key properties of 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide?
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide has a molecular weight of 348.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide is sourced from PubChem (CID 111484646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).