4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide

C16H22ClNO2S — CID 58011575

IUPAC4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1cc(Cl)ccc1C(=O)N(C)C1CCOCC1
InChIInChI=1S/C16H22ClNO2S/c1-3-10-21-15-11-12(17)4-5-14(15)16(19)18(2)13-6-8-20-9-7-13/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyQZLMUKPHIORDQA-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide

4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide (PubChem CID 58011575) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide
PubChem CID58011575
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide
SMILESCCCSc1cc(Cl)ccc1C(=O)N(C)C1CCOCC1
InChIInChI=1S/C16H22ClNO2S/c1-3-10-21-15-11-12(17)4-5-14(15)16(19)18(2)13-6-8-20-9-7-13/h4-5,11,13H,3,6-10H2,1-2H3
InChIKeyQZLMUKPHIORDQA-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide?
The IUPAC name of 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide (CID 58011575) is 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide is CCCSc1cc(Cl)ccc1C(=O)N(C)C1CCOCC1.
What is the InChIKey of 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide?
The InChIKey is QZLMUKPHIORDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-3-10-21-15-11-12(17)4-5-14(15)16(19)18(2)13-6-8-20-9-7-13/h4-5,11,13H,3,6-10H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide?
4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide has a molecular weight of 327.88 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(oxan-4-yl)-2-propylsulfanylbenzamide is sourced from PubChem (CID 58011575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).