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

C19H28N2O6S2 — CID 39775556

IUPAC1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1C
InChIInChI=1S/C19H28N2O6S2/c1-12-9-17(13(2)8-16(12)27-3)29(25,26)18-11-28(23,24)10-15(18)21-6-4-14(5-7-21)19(20)22/h8-9,14-15,18H,4-7,10-11H2,1-3H3,(H2,20,22)/t15-,18-/m0/s1
InChIKeyGMVSMLGPUFHJGM-YJBOKZPZSA-N
MW444.58 g/mol
LogP0.45
Rot. Bonds5

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

1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (PubChem CID 39775556) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
PubChem CID39775556
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC Name1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1C
InChIInChI=1S/C19H28N2O6S2/c1-12-9-17(13(2)8-16(12)27-3)29(25,26)18-11-28(23,24)10-15(18)21-6-4-14(5-7-21)19(20)22/h8-9,14-15,18H,4-7,10-11H2,1-3H3,(H2,20,22)/t15-,18-/m0/s1
InChIKeyGMVSMLGPUFHJGM-YJBOKZPZSA-N
XLogP0.45
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (CID 39775556) is 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is COc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCC(C(N)=O)CC2)cc1C.
What is the InChIKey of 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The InChIKey is GMVSMLGPUFHJGM-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-12-9-17(13(2)8-16(12)27-3)29(25,26)18-11-28(23,24)10-15(18)21-6-4-14(5-7-21)19(20)22/h8-9,14-15,18H,4-7,10-11H2,1-3H3,(H2,20,22)/t15-,18-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 39775556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).