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

C15H20BrNOS — CID 107025059

IUPAC2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
SMILESCCC1CCC(NC(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C15H20BrNOS/c1-2-10-3-5-11(6-4-10)17-15(18)13-9-12(19)7-8-14(13)16/h7-11,19H,2-6H2,1H3,(H,17,18)
InChIKeyPNYVXWATHGCPAE-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.44
Rot. Bonds3

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

2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide (PubChem CID 107025059) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
PubChem CID107025059
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
SMILESCCC1CCC(NC(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C15H20BrNOS/c1-2-10-3-5-11(6-4-10)17-15(18)13-9-12(19)7-8-14(13)16/h7-11,19H,2-6H2,1H3,(H,17,18)
InChIKeyPNYVXWATHGCPAE-UHFFFAOYSA-N
XLogP4.44
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
2-bromo-N-(4-ethylcyclohexyl)-N-methyl-5-sulfanylbenzamide
CID 107024800
2-bromo-N-(1,1-dioxothiolan-3-yl)-5-sulfanylbenzamide
CID 107020744
2-bromo-N-(4-ethylcyclohexyl)furan-3-carboxamide
CID 106853765
5-amino-N-(4-ethylcyclohexyl)-2-methylbenzamide
CID 61466325
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
CID 107025667
N-(3-ethylcyclohexyl)-2-fluoro-5-sulfanylbenzamide
CID 107031015
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247
N-(4-ethylcyclohexyl)-4-fluoro-2-methylbenzamide
CID 112702388
2-bromo-N-[4-[[4-[(2-bromobenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 3410866
3-bromo-N-(4-ethylcyclohexyl)-5-methylbenzamide
CID 113460730
N-(4-ethylcyclohexyl)-2-hydrazinyl-5-methylbenzamide
CID 62511302

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide (CID 107025059) is 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide is CCC1CCC(NC(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide?
The InChIKey is PNYVXWATHGCPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-2-10-3-5-11(6-4-10)17-15(18)13-9-12(19)7-8-14(13)16/h7-11,19H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide?
2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide has a molecular weight of 342.30 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107025059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).