2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide

C18H27NO2S — CID 90604592

IUPAC2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
SMILESCCC(CC)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C18H27NO2S/c1-3-15(4-2)17(20)19-14-18(10-12-21-13-11-18)22-16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3,(H,19,20)
InChIKeyDHTRHINVZGOMRR-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.88
Rot. Bonds7

About 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide

2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide (PubChem CID 90604592) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
PubChem CID90604592
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
SMILESCCC(CC)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C18H27NO2S/c1-3-15(4-2)17(20)19-14-18(10-12-21-13-11-18)22-16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3,(H,19,20)
InChIKeyDHTRHINVZGOMRR-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033
5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]-2-phenylacetamide;hydrochloride
CID 119336127

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The IUPAC name of 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide (CID 90604592) is 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide is CCC(CC)C(=O)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
The InChIKey is DHTRHINVZGOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-15(4-2)17(20)19-14-18(10-12-21-13-11-18)22-16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide?
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide has a molecular weight of 321.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide is sourced from PubChem (CID 90604592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).