N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide

C18H25NO4S — CID 134028550

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-3-14-5-7-15(8-6-14)17(20)9-10-18(21)19(4-2)16-11-12-24(22,23)13-16/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeySUWASIXNCMKQNO-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.25
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide (PubChem CID 134028550) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
PubChem CID134028550
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-3-14-5-7-15(8-6-14)17(20)9-10-18(21)19(4-2)16-11-12-24(22,23)13-16/h5-8,16H,3-4,9-13H2,1-2H3
InChIKeySUWASIXNCMKQNO-UHFFFAOYSA-N
XLogP2.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 110673907
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide (CID 134028550) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)N(CC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide?
The InChIKey is SUWASIXNCMKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-14-5-7-15(8-6-14)17(20)9-10-18(21)19(4-2)16-11-12-24(22,23)13-16/h5-8,16H,3-4,9-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide has a molecular weight of 351.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 134028550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).