3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

C19H27ClN2O4S — CID 55508109

IUPAC3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CC(NC(C)=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O4S/c1-3-4-10-22(17-9-11-27(25,26)13-17)19(24)12-18(21-14(2)23)15-5-7-16(20)8-6-15/h5-8,17-18H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyPUKXUFXLKHOWSR-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.72
Rot. Bonds8

About 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 55508109) has the molecular formula C19H27ClN2O4S and a molecular weight of 414.96 g/mol. Its IUPAC name is 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID55508109
Molecular FormulaC19H27ClN2O4S
Molecular Weight414.96 g/mol
Exact Mass414.14
IUPAC Name3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CC(NC(C)=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O4S/c1-3-4-10-22(17-9-11-27(25,26)13-17)19(24)12-18(21-14(2)23)15-5-7-16(20)8-6-15/h5-8,17-18H,3-4,9-13H2,1-2H3,(H,21,23)
InChIKeyPUKXUFXLKHOWSR-UHFFFAOYSA-N
XLogP2.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 38831458
3-acetamido-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 134011457
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321883
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-[1-(4-chlorophenyl)pentyl]acetamide
CID 23652178
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919
1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 97098519

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 55508109) is 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is CCCCN(C(=O)CC(NC(C)=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is PUKXUFXLKHOWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4S/c1-3-4-10-22(17-9-11-27(25,26)13-17)19(24)12-18(21-14(2)23)15-5-7-16(20)8-6-15/h5-8,17-18H,3-4,9-13H2,1-2H3,(H,21,23).
What are the key properties of 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 414.96 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 55508109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).