1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide

C17H21FN2O6S2 — CID 42364347

IUPAC1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)CC1
InChIInChI=1S/C17H21FN2O6S2/c18-15-2-1-12(28(25,26)13-5-8-27(23,24)10-13)9-14(15)17(22)20-6-3-11(4-7-20)16(19)21/h1-2,9,11,13H,3-8,10H2,(H2,19,21)/t13-/m0/s1
InChIKeyGVRSWQPUJYAASI-ZDUSSCGKSA-N
MW432.50 g/mol
LogP0.12
Rot. Bonds4

About 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide

1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide (PubChem CID 42364347) has the molecular formula C17H21FN2O6S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
PubChem CID42364347
Molecular FormulaC17H21FN2O6S2
Molecular Weight432.50 g/mol
Exact Mass432.08
IUPAC Name1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)CC1
InChIInChI=1S/C17H21FN2O6S2/c18-15-2-1-12(28(25,26)13-5-8-27(23,24)10-13)9-14(15)17(22)20-6-3-11(4-7-20)16(19)21/h1-2,9,11,13H,3-8,10H2,(H2,19,21)/t13-/m0/s1
InChIKeyGVRSWQPUJYAASI-ZDUSSCGKSA-N
XLogP0.12
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364399
[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 42362468
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
CID 42364055
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42364084
(2-amino-5-chloro-3-fluorophenyl)-[4-[(3R)-1,1-dioxothiolan-3-yl]sulfonylpiperazin-1-yl]methanone
CID 124739681
3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
CID 95716407
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide (CID 42364347) is 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)CC1.
What is the InChIKey of 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide?
The InChIKey is GVRSWQPUJYAASI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN2O6S2/c18-15-2-1-12(28(25,26)13-5-8-27(23,24)10-13)9-14(15)17(22)20-6-3-11(4-7-20)16(19)21/h1-2,9,11,13H,3-8,10H2,(H2,19,21)/t13-/m0/s1.
What are the key properties of 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide?
1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42364347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).