(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

C14H20FNO4S2 — CID 20897860

IUPAC(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-3-10(2)16-13-8-21(17,18)9-14(13)22(19,20)12-6-4-11(15)5-7-12/h4-7,10,13-14,16H,3,8-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyBQSMDNZGVFIGAE-RYQGGHCKSA-N
MW349.45 g/mol
LogP1.15
Rot. Bonds5

About (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897860) has the molecular formula C14H20FNO4S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897860
Molecular FormulaC14H20FNO4S2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-3-10(2)16-13-8-21(17,18)9-14(13)22(19,20)12-6-4-11(15)5-7-12/h4-7,10,13-14,16H,3,8-9H2,1-2H3/t10?,13-,14-/m0/s1
InChIKeyBQSMDNZGVFIGAE-RYQGGHCKSA-N
XLogP1.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[Methyl(phenylsulfonyl)amino]thiolane-1,1-dione
CID 3152342
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
4-fluoro-N-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 2984485
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
N-[2-(benzenesulfonyl)ethyl]-2-methylpropan-2-amine
CID 60641218
N-[2-(benzenesulfonyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 14855226
S-phenyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamothioate
CID 3091627
1-Hydroxy-3-[(phenylsulfonyl)amino]thiolan-1-one
CID 2906106
4-(4-Fluorobenzenesulfonyl)piperidine
CID 11032089

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897860) is (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is CCC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is BQSMDNZGVFIGAE-RYQGGHCKSA-N. The full InChI is InChI=1S/C14H20FNO4S2/c1-3-10(2)16-13-8-21(17,18)9-14(13)22(19,20)12-6-4-11(15)5-7-12/h4-7,10,13-14,16H,3,8-9H2,1-2H3/t10?,13-,14-/m0/s1.
What are the key properties of (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 349.45 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-butan-2-yl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).