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

C14H20FNO4S2 — CID 124655077

IUPAC(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyLSTPUJIQBKVUPQ-ZIAGYGMSSA-N
MW349.45 g/mol
LogP1.01
Rot. Bonds5

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

(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 124655077) has the molecular formula C14H20FNO4S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID124655077
Molecular FormulaC14H20FNO4S2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyLSTPUJIQBKVUPQ-ZIAGYGMSSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
CID 20897875
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897886
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3S,4R)-N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897862

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 124655077) is (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is CC(C)CN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is LSTPUJIQBKVUPQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 349.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).