2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide

C16H22BrNOS — CID 107024800

IUPAC2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide
SMILESCCC1CCC(N(C)C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C16H22BrNOS/c1-3-11-4-6-12(7-5-11)18(2)16(19)14-10-13(20)8-9-15(14)17/h8-12,20H,3-7H2,1-2H3
InChIKeyPFCFEDUSPVPXCS-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.78
Rot. Bonds3

About 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide

2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide (PubChem CID 107024800) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide
PubChem CID107024800
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide
SMILESCCC1CCC(N(C)C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C16H22BrNOS/c1-3-11-4-6-12(7-5-11)18(2)16(19)14-10-13(20)8-9-15(14)17/h8-12,20H,3-7H2,1-2H3
InChIKeyPFCFEDUSPVPXCS-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
CID 107025059
2-bromo-N-cyclohexyl-N-ethyl-5-sulfanylbenzamide
CID 107020962
2-bromo-N-(cyclobutylmethyl)-N-ethyl-5-sulfanylbenzamide
CID 107402633
5-bromo-N-(4-ethylcyclohexyl)-N-methylthiophene-3-carboxamide
CID 60738324
2-bromo-N-ethyl-N-piperidin-4-yl-5-sulfanylbenzamide
CID 107024073
2-bromo-N-cyclopropyl-5-methoxy-N-methylbenzamide
CID 55026519
2-bromo-5-iodo-N-methyl-N-(4-methylcyclohexyl)benzamide
CID 114027530
2,5-dibromo-N-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 114374499
2-bromo-N-cyclopentyl-N-(2-methylpropyl)-5-sulfanylbenzamide
CID 107032458
N-(1-ethylpiperidin-4-yl)-2-fluoro-N-methyl-5-sulfanylbenzamide
CID 107026589
2-bromo-N-(4,4-dimethylcyclohexyl)-N,5-dimethylbenzamide
CID 81110329
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide (CID 107024800) is 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide is CCC1CCC(N(C)C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide?
The InChIKey is PFCFEDUSPVPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-3-11-4-6-12(7-5-11)18(2)16(19)14-10-13(20)8-9-15(14)17/h8-12,20H,3-7H2,1-2H3.
What are the key properties of 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide?
2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide has a molecular weight of 356.33 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107024800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).