1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

C17H23FN2O5S2 — CID 20897997

IUPAC1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)ccc1F
InChIInChI=1S/C17H23FN2O5S2/c1-11-8-13(2-3-14(11)18)27(24,25)16-10-26(22,23)9-15(16)20-6-4-12(5-7-20)17(19)21/h2-3,8,12,15-16H,4-7,9-10H2,1H3,(H2,19,21)/t15-,16-/m0/s1
InChIKeyCFFMDJKNOLHNQE-HOTGVXAUSA-N
MW418.51 g/mol
LogP0.27
Rot. Bonds4

About 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (PubChem CID 20897997) has the molecular formula C17H23FN2O5S2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
PubChem CID20897997
Molecular FormulaC17H23FN2O5S2
Molecular Weight418.51 g/mol
Exact Mass418.10
IUPAC Name1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)ccc1F
InChIInChI=1S/C17H23FN2O5S2/c1-11-8-13(2-3-14(11)18)27(24,25)16-10-26(22,23)9-15(16)20-6-4-12(5-7-20)17(19)21/h2-3,8,12,15-16H,4-7,9-10H2,1H3,(H2,19,21)/t15-,16-/m0/s1
InChIKeyCFFMDJKNOLHNQE-HOTGVXAUSA-N
XLogP0.27
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (CID 20897997) is 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)ccc1F.
What is the InChIKey of 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The InChIKey is CFFMDJKNOLHNQE-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23FN2O5S2/c1-11-8-13(2-3-14(11)18)27(24,25)16-10-26(22,23)9-15(16)20-6-4-12(5-7-20)17(19)21/h2-3,8,12,15-16H,4-7,9-10H2,1H3,(H2,19,21)/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20897997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).