4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde

C18H26N2O6S2 — CID 39775180

IUPAC4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C=O)CC2)cc1
InChIInChI=1S/C18H26N2O6S2/c1-14(2)26-15-3-5-16(6-4-15)28(24,25)18-12-27(22,23)11-17(18)20-9-7-19(13-21)8-10-20/h3-6,13-14,17-18H,7-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyPRGYILDNVFIKDU-ROUUACIJSA-N
MW430.55 g/mol
LogP0.19
Rot. Bonds6

About 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde

4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde (PubChem CID 39775180) has the molecular formula C18H26N2O6S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
PubChem CID39775180
Molecular FormulaC18H26N2O6S2
Molecular Weight430.55 g/mol
Exact Mass430.12
IUPAC Name4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C=O)CC2)cc1
InChIInChI=1S/C18H26N2O6S2/c1-14(2)26-15-3-5-16(6-4-15)28(24,25)18-12-27(22,23)11-17(18)20-9-7-19(13-21)8-10-20/h3-6,13-14,17-18H,7-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyPRGYILDNVFIKDU-ROUUACIJSA-N
XLogP0.19
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde (CID 39775180) is 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde is CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde?
The InChIKey is PRGYILDNVFIKDU-ROUUACIJSA-N. The full InChI is InChI=1S/C18H26N2O6S2/c1-14(2)26-15-3-5-16(6-4-15)28(24,25)18-12-27(22,23)11-17(18)20-9-7-19(13-21)8-10-20/h3-6,13-14,17-18H,7-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde?
4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde has a molecular weight of 430.55 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 39775180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).