4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

C15H19ClFN3O3S — CID 113109711

IUPAC4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFN3O3S/c16-13-9-12(1-2-14(13)17)19-4-6-20(7-5-19)15(21)18-11-3-8-24(22,23)10-11/h1-2,9,11H,3-8,10H2,(H,18,21)
InChIKeyNMBYDIDFBBJVLW-UHFFFAOYSA-N
MW375.85 g/mol
LogP1.50
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide

4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (PubChem CID 113109711) has the molecular formula C15H19ClFN3O3S and a molecular weight of 375.85 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
PubChem CID113109711
Molecular FormulaC15H19ClFN3O3S
Molecular Weight375.85 g/mol
Exact Mass375.08
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFN3O3S/c16-13-9-12(1-2-14(13)17)19-4-6-20(7-5-19)15(21)18-11-3-8-24(22,23)10-11/h1-2,9,11H,3-8,10H2,(H,18,21)
InChIKeyNMBYDIDFBBJVLW-UHFFFAOYSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-phenylpiperazine-1-carboxamide
CID 94017270
N-(1,1-dioxothiolan-3-yl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113109699
N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
4-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113107862
N-cyclopropyl-4-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113081399
4-[2-(4-chlorophenyl)ethyl]-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109681
4-(3-chloro-4-methylphenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104516
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
N-(1,1-dioxothiolan-3-yl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 18532804
N-(4-acetamidophenyl)-4-(3-chloro-4-fluorophenyl)piperazine-1-carboxamide
CID 113113323
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 51717134

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide (CID 113109711) is 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is O=C(NC1CCS(=O)(=O)C1)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
The InChIKey is NMBYDIDFBBJVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O3S/c16-13-9-12(1-2-14(13)17)19-4-6-20(7-5-19)15(21)18-11-3-8-24(22,23)10-11/h1-2,9,11H,3-8,10H2,(H,18,21).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide?
4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide has a molecular weight of 375.85 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 113109711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).