N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide

C15H19BrClNOS — CID 106132547

IUPACN-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC2CCCC(Br)C2)c1
InChIInChI=1S/C15H19BrClNOS/c1-20-12-5-6-14(17)13(8-12)15(19)18-9-10-3-2-4-11(16)7-10/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyOKBNFSMQFBWIGA-UHFFFAOYSA-N
MW376.75 g/mol
LogP4.75
Rot. Bonds4

About N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide

N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide (PubChem CID 106132547) has the molecular formula C15H19BrClNOS and a molecular weight of 376.75 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
PubChem CID106132547
Molecular FormulaC15H19BrClNOS
Molecular Weight376.75 g/mol
Exact Mass375.01
IUPAC NameN-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC2CCCC(Br)C2)c1
InChIInChI=1S/C15H19BrClNOS/c1-20-12-5-6-14(17)13(8-12)15(19)18-9-10-3-2-4-11(16)7-10/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyOKBNFSMQFBWIGA-UHFFFAOYSA-N
XLogP4.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3-chlorocyclopentyl)methyl]-5-methylsulfanylbenzamide
CID 114146880
2-chloro-5-methylsulfanyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462907
N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
CID 114147792
N-[(3-bromocyclohexyl)methyl]-2-chlorofuran-3-carboxamide
CID 106132945
2-chloro-5-methylsulfanyl-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]benzamide
CID 94821318
2-methoxy-N-[[3-[[(2-methoxy-4-methylsulfanylbenzoyl)amino]methyl]cyclohexyl]methyl]-4-methylsulfanylbenzamide
CID 3134403
N-[(3-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106133233
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
CID 114147750
5-bromo-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103690984
N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
CID 106133249
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide (CID 106132547) is N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCC2CCCC(Br)C2)c1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is OKBNFSMQFBWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNOS/c1-20-12-5-6-14(17)13(8-12)15(19)18-9-10-3-2-4-11(16)7-10/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide?
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 376.75 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 106132547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).