3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide

C14H18BrNO2S — CID 99623716

IUPAC3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)N(C)C2CCS(=O)CC2)c1
InChIInChI=1S/C14H18BrNO2S/c1-10-7-11(9-12(15)8-10)14(17)16(2)13-3-5-19(18)6-4-13/h7-9,13H,3-6H2,1-2H3
InChIKeyVFAPHBKELQSECZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.74
Rot. Bonds2

About 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide

3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide (PubChem CID 99623716) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide
PubChem CID99623716
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide
SMILESCc1cc(Br)cc(C(=O)N(C)C2CCS(=O)CC2)c1
InChIInChI=1S/C14H18BrNO2S/c1-10-7-11(9-12(15)8-10)14(17)16(2)13-3-5-19(18)6-4-13/h7-9,13H,3-6H2,1-2H3
InChIKeyVFAPHBKELQSECZ-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide (CID 99623716) is 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide is Cc1cc(Br)cc(C(=O)N(C)C2CCS(=O)CC2)c1.
What is the InChIKey of 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide?
The InChIKey is VFAPHBKELQSECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-10-7-11(9-12(15)8-10)14(17)16(2)13-3-5-19(18)6-4-13/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide?
3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide has a molecular weight of 344.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,5-dimethyl-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 99623716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).