N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

C19H28N2O5S2 — CID 20898156

IUPACN-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H28N2O5S2/c1-13-8-14(2)10-21(9-13)18-11-27(23,24)12-19(18)28(25,26)17-6-4-16(5-7-17)20-15(3)22/h4-7,13-14,18-19H,8-12H2,1-3H3,(H,20,22)/t13-,14+,18-,19-/m0/s1
InChIKeyARXZJZMIJROZJC-FTUNRGFVSA-N
MW428.58 g/mol
LogP1.56
Rot. Bonds4

About N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide

N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 20898156) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
PubChem CID20898156
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC NameN-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C19H28N2O5S2/c1-13-8-14(2)10-21(9-13)18-11-27(23,24)12-19(18)28(25,26)17-6-4-16(5-7-17)20-15(3)22/h4-7,13-14,18-19H,8-12H2,1-3H3,(H,20,22)/t13-,14+,18-,19-/m0/s1
InChIKeyARXZJZMIJROZJC-FTUNRGFVSA-N
XLogP1.56
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide (CID 20898156) is N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is ARXZJZMIJROZJC-FTUNRGFVSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-13-8-14(2)10-21(9-13)18-11-27(23,24)12-19(18)28(25,26)17-6-4-16(5-7-17)20-15(3)22/h4-7,13-14,18-19H,8-12H2,1-3H3,(H,20,22)/t13-,14+,18-,19-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide?
N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 428.58 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,1-dioxothiolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 20898156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).