(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

C15H22FNO5S2 — CID 20897909

IUPAC(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO5S2/c1-2-22-9-3-8-17-14-10-23(18,19)11-15(14)24(20,21)13-6-4-12(16)5-7-13/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyYSMRXYYEBQVBQN-GJZGRUSLSA-N
MW379.48 g/mol
LogP0.78
Rot. Bonds8

About (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897909) has the molecular formula C15H22FNO5S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897909
Molecular FormulaC15H22FNO5S2
Molecular Weight379.48 g/mol
Exact Mass379.09
IUPAC Name(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO5S2/c1-2-22-9-3-8-17-14-10-23(18,19)11-15(14)24(20,21)13-6-4-12(16)5-7-13/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m0/s1
InChIKeyYSMRXYYEBQVBQN-GJZGRUSLSA-N
XLogP0.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897909) is (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is CCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is YSMRXYYEBQVBQN-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22FNO5S2/c1-2-22-9-3-8-17-14-10-23(18,19)11-15(14)24(20,21)13-6-4-12(16)5-7-13/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 379.48 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(3-ethoxypropyl)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).