N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide

C18H26ClNO2S — CID 86971614

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C18H26ClNO2S/c1-18(2,3)16-12(6-5-9-22-16)11-20-17(21)14-10-13(23-4)7-8-15(14)19/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,20,21)
InChIKeyFBADMQWUQAVSPH-UHFFFAOYSA-N
MW355.93 g/mol
LogP4.63
Rot. Bonds4

About N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide

N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide (PubChem CID 86971614) has the molecular formula C18H26ClNO2S and a molecular weight of 355.93 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide
PubChem CID86971614
Molecular FormulaC18H26ClNO2S
Molecular Weight355.93 g/mol
Exact Mass355.14
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCC2CCCOC2C(C)(C)C)c1
InChIInChI=1S/C18H26ClNO2S/c1-18(2,3)16-12(6-5-9-22-16)11-20-17(21)14-10-13(23-4)7-8-15(14)19/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,20,21)
InChIKeyFBADMQWUQAVSPH-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86971629
2-chloro-N-[(3-chlorocyclopentyl)methyl]-5-methylsulfanylbenzamide
CID 114146880
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 106132547
2-chloro-5-methylsulfanyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462907
2-chloro-5-methylsulfanyl-N-(morpholin-3-ylmethyl)benzamide
CID 103548347
N-[(2-tert-butyloxan-3-yl)methyl]-4-[(carbamoylamino)methyl]benzamide
CID 119135959
6-[(2-tert-butyloxan-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 119186019
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119620649
N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86971606
2-chloro-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-5-methylsulfanylbenzamide
CID 39483842

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide (CID 86971614) is N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCC2CCCOC2C(C)(C)C)c1.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is FBADMQWUQAVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2S/c1-18(2,3)16-12(6-5-9-22-16)11-20-17(21)14-10-13(23-4)7-8-15(14)19/h7-8,10,12,16H,5-6,9,11H2,1-4H3,(H,20,21).
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide?
N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 355.93 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 86971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).