2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide

C17H24BrNO3S — CID 163795722

IUPAC2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide
SMILESCC1(OCCO)CCC(CSc2ccc(Br)c(C(N)=O)c2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-17(22-9-8-20)6-4-12(5-7-17)11-23-13-2-3-15(18)14(10-13)16(19)21/h2-3,10,12,20H,4-9,11H2,1H3,(H2,19,21)
InChIKeyNAPFKVYCSMWWJX-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.60
Rot. Bonds7

About 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide

2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide (PubChem CID 163795722) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide
PubChem CID163795722
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide
SMILESCC1(OCCO)CCC(CSc2ccc(Br)c(C(N)=O)c2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-17(22-9-8-20)6-4-12(5-7-17)11-23-13-2-3-15(18)14(10-13)16(19)21/h2-3,10,12,20H,4-9,11H2,1H3,(H2,19,21)
InChIKeyNAPFKVYCSMWWJX-UHFFFAOYSA-N
XLogP3.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide
CID 146397643

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide?
The IUPAC name of 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide (CID 163795722) is 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide.
What is the SMILES notation for 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide?
The canonical SMILES for 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide is CC1(OCCO)CCC(CSc2ccc(Br)c(C(N)=O)c2)CC1.
What is the InChIKey of 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide?
The InChIKey is NAPFKVYCSMWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-17(22-9-8-20)6-4-12(5-7-17)11-23-13-2-3-15(18)14(10-13)16(19)21/h2-3,10,12,20H,4-9,11H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide?
2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide has a molecular weight of 402.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide is sourced from PubChem (CID 163795722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).