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

C14H20FNO5S2 — CID 20897866

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
SMILESCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO5S2/c1-21-8-2-7-16-13-9-22(17,18)10-14(13)23(19,20)12-5-3-11(15)4-6-12/h3-6,13-14,16H,2,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyWDSQTWOUGHPGND-KBPBESRZSA-N
MW365.45 g/mol
LogP0.39
Rot. Bonds7

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

(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897866) has the molecular formula C14H20FNO5S2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
PubChem CID20897866
Molecular FormulaC14H20FNO5S2
Molecular Weight365.45 g/mol
Exact Mass365.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
SMILESCOCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO5S2/c1-21-8-2-7-16-13-9-22(17,18)10-14(13)23(19,20)12-5-3-11(15)4-6-12/h3-6,13-14,16H,2,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyWDSQTWOUGHPGND-KBPBESRZSA-N
XLogP0.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.39
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)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine (CID 20897866) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine is COCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is WDSQTWOUGHPGND-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20FNO5S2/c1-21-8-2-7-16-13-9-22(17,18)10-14(13)23(19,20)12-5-3-11(15)4-6-12/h3-6,13-14,16H,2,7-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 365.45 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).