4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C15H21NO4S2 — CID 22695481

IUPAC4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCNC1CS(=O)(=O)CC1S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H21NO4S2/c1-3-9-16-14-10-21(17,18)11-15(14)22(19,20)13-7-5-12(4-2)6-8-13/h3,5-8,14-16H,1,4,9-11H2,2H3
InChIKeyIWSXDEGNZFVACP-UHFFFAOYSA-N
MW343.47 g/mol
LogP0.96
Rot. Bonds6

About 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 22695481) has the molecular formula C15H21NO4S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID22695481
Molecular FormulaC15H21NO4S2
Molecular Weight343.47 g/mol
Exact Mass343.09
IUPAC Name4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCNC1CS(=O)(=O)CC1S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C15H21NO4S2/c1-3-9-16-14-10-21(17,18)11-15(14)22(19,20)13-7-5-12(4-2)6-8-13/h3,5-8,14-16H,1,4,9-11H2,2H3
InChIKeyIWSXDEGNZFVACP-UHFFFAOYSA-N
XLogP0.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 22695481) is 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCNC1CS(=O)(=O)CC1S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is IWSXDEGNZFVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S2/c1-3-9-16-14-10-21(17,18)11-15(14)22(19,20)13-7-5-12(4-2)6-8-13/h3,5-8,14-16H,1,4,9-11H2,2H3.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 343.47 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 22695481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).