2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide

C16H20ClFN2O3S — CID 129357673

IUPAC2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide
SMILESO=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H20ClFN2O3S/c17-15-2-1-11(18)9-14(15)16(21)19-12-3-6-20(7-4-12)13-5-8-24(22,23)10-13/h1-2,9,12-13H,3-8,10H2,(H,19,21)/t13-/m0/s1
InChIKeyUKNNHDVYKWBFFF-ZDUSSCGKSA-N
MW374.87 g/mol
LogP1.86
Rot. Bonds3

About 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide

2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide (PubChem CID 129357673) has the molecular formula C16H20ClFN2O3S and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide
PubChem CID129357673
Molecular FormulaC16H20ClFN2O3S
Molecular Weight374.87 g/mol
Exact Mass374.09
IUPAC Name2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide
SMILESO=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H20ClFN2O3S/c17-15-2-1-11(18)9-14(15)16(21)19-12-3-6-20(7-4-12)13-5-8-24(22,23)10-13/h1-2,9,12-13H,3-8,10H2,(H,19,21)/t13-/m0/s1
InChIKeyUKNNHDVYKWBFFF-ZDUSSCGKSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1-cyclopropylpiperidin-4-yl)-4-fluorobenzamide
CID 62073326
N-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]-1H-indole-3-carboxamide
CID 122245618
4-chloro-N-(1-cyclopropylpiperidin-4-yl)-2-fluorobenzamide
CID 46548528
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 91761634
N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-2-chloro-5-fluorobenzamide
CID 50845661
N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-4-morpholin-4-ylbenzamide
CID 129357828
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41337965
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-bromo-5-fluorobenzamide
CID 112729017
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 55686594
N-[1-[(3R)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-1-ethylpyrazole-3-carboxamide
CID 129357405
N-[(3S)-1-cycloheptylpyrrolidin-3-yl]-2,5-difluorobenzamide
CID 52860014

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide (CID 129357673) is 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide is O=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide?
The InChIKey is UKNNHDVYKWBFFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClFN2O3S/c17-15-2-1-11(18)9-14(15)16(21)19-12-3-6-20(7-4-12)13-5-8-24(22,23)10-13/h1-2,9,12-13H,3-8,10H2,(H,19,21)/t13-/m0/s1.
What are the key properties of 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide?
2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide has a molecular weight of 374.87 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 129357673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).