[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H27ClN2O7S2 — CID 55321883

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCCCCN(C(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O7S2/c1-3-4-10-22(16-9-11-30(25,26)13-16)18(23)12-29-19(24)14(2)21-31(27,28)17-7-5-15(20)6-8-17/h5-8,14,16,21H,3-4,9-13H2,1-2H3
InChIKeyQWDSFNZPVBDGLV-UHFFFAOYSA-N
MW495.02 g/mol
LogP1.37
Rot. Bonds10

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55321883) has the molecular formula C19H27ClN2O7S2 and a molecular weight of 495.02 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55321883
Molecular FormulaC19H27ClN2O7S2
Molecular Weight495.02 g/mol
Exact Mass494.09
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCCCCN(C(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27ClN2O7S2/c1-3-4-10-22(16-9-11-30(25,26)13-16)18(23)12-29-19(24)14(2)21-31(27,28)17-7-5-15(20)6-8-17/h5-8,14,16,21H,3-4,9-13H2,1-2H3
InChIKeyQWDSFNZPVBDGLV-UHFFFAOYSA-N
XLogP1.37
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55936079
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55607998
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508109
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46518872
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324178
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55316517

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55321883) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate is CCCCN(C(=O)COC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is QWDSFNZPVBDGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O7S2/c1-3-4-10-22(16-9-11-30(25,26)13-16)18(23)12-29-19(24)14(2)21-31(27,28)17-7-5-15(20)6-8-17/h5-8,14,16,21H,3-4,9-13H2,1-2H3.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 495.02 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55321883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).