4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

C17H22BrNOS — CID 107030768

IUPAC4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C17H22BrNOS/c1-16(2)10-6-7-17(3,9-10)15(16)19-14(20)12-5-4-11(18)8-13(12)21/h4-5,8,10,15,21H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyBFLOMDLUTTVVRI-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.68
Rot. Bonds2

About 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide

4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (PubChem CID 107030768) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
PubChem CID107030768
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C17H22BrNOS/c1-16(2)10-6-7-17(3,9-10)15(16)19-14(20)12-5-4-11(18)8-13(12)21/h4-5,8,10,15,21H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyBFLOMDLUTTVVRI-UHFFFAOYSA-N
XLogP4.68
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The IUPAC name of 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (CID 107030768) is 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.
What is the SMILES notation for 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The canonical SMILES for 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is CC12CCC(C1)C(C)(C)C2NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The InChIKey is BFLOMDLUTTVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-16(2)10-6-7-17(3,9-10)15(16)19-14(20)12-5-4-11(18)8-13(12)21/h4-5,8,10,15,21H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide has a molecular weight of 368.34 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-sulfanyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is sourced from PubChem (CID 107030768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).