N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide

C14H16Cl2N2O4S — CID 78868268

IUPACN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O4S/c15-11-2-1-9(7-12(11)16)13(19)17-4-5-18-14(20)10-3-6-23(21,22)8-10/h1-2,7,10H,3-6,8H2,(H,17,19)(H,18,20)
InChIKeyLOTFUDAPYNNBND-UHFFFAOYSA-N
MW379.27 g/mol
LogP1.27
Rot. Bonds5

About N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 78868268) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID78868268
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC NameN-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCNC(=O)C1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O4S/c15-11-2-1-9(7-12(11)16)13(19)17-4-5-18-14(20)10-3-6-23(21,22)8-10/h1-2,7,10H,3-6,8H2,(H,17,19)(H,18,20)
InChIKeyLOTFUDAPYNNBND-UHFFFAOYSA-N
XLogP1.27
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-[2-(cyclopropanecarbonylamino)ethyl]-4-[(3,4-dichlorophenyl)carbamoylamino]benzamide
CID 121062566
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108537890
1-(3,4-dichlorobenzoyl)-N-[2-[(4-fluorobenzoyl)amino]ethyl]piperidine-4-carboxamide
CID 24717415
1-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 78868255
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
3,4-dichloro-N-[2-[(2-cyclopentylsulfonylacetyl)amino]ethyl]benzamide
CID 78883378
3,4-dichloro-N-[2-(1-cyclopropylethylcarbamoylamino)ethyl]benzamide
CID 167840904
3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
CID 108570669

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide (CID 78868268) is N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCNC(=O)C1CCS(=O)(=O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is LOTFUDAPYNNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c15-11-2-1-9(7-12(11)16)13(19)17-4-5-18-14(20)10-3-6-23(21,22)8-10/h1-2,7,10H,3-6,8H2,(H,17,19)(H,18,20).
What are the key properties of N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 379.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 78868268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).