N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide

C15H21NO3S — CID 4749623

IUPACN-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide
SMILESCc1ccc(CCCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)3-2-4-15(17)16-14-9-10-20(18,19)11-14/h5-8,14H,2-4,9-11H2,1H3,(H,16,17)
InChIKeyDJNNBIJDHDMUPE-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.62
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide

N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide (PubChem CID 4749623) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide
PubChem CID4749623
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide
SMILESCc1ccc(CCCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)3-2-4-15(17)16-14-9-10-20(18,19)11-14/h5-8,14H,2-4,9-11H2,1H3,(H,16,17)
InChIKeyDJNNBIJDHDMUPE-UHFFFAOYSA-N
XLogP1.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
sodium 2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 23701611
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5733085
N-(2-oxothiolan-3-yl)-3-phenylpropanamide
CID 2905735
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 5933601
2-(benzylthio)-N-cyclopentylpropanamide
CID 2889434
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-2,2-diphenylacetamide
CID 2999123
3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
Sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
CID 23701610

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide (CID 4749623) is N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide is Cc1ccc(CCCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide?
The InChIKey is DJNNBIJDHDMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)3-2-4-15(17)16-14-9-10-20(18,19)11-14/h5-8,14H,2-4,9-11H2,1H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide?
N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide has a molecular weight of 295.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(4-methylphenyl)butanamide is sourced from PubChem (CID 4749623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).