(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

C18H20FNO4S2 — CID 124655115

IUPAC(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H20FNO4S2/c1-13-3-2-4-14(9-13)10-20-17-11-25(21,22)12-18(17)26(23,24)16-7-5-15(19)6-8-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m1/s1
InChIKeyDCXNHMUJXHGASS-QZTJIDSGSA-N
MW397.49 g/mol
LogP1.86
Rot. Bonds5

About (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 124655115) has the molecular formula C18H20FNO4S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID124655115
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H20FNO4S2/c1-13-3-2-4-14(9-13)10-20-17-11-25(21,22)12-18(17)26(23,24)16-7-5-15(19)6-8-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m1/s1
InChIKeyDCXNHMUJXHGASS-QZTJIDSGSA-N
XLogP1.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 124655115) is (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is Cc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is DCXNHMUJXHGASS-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c1-13-3-2-4-14(9-13)10-20-17-11-25(21,22)12-18(17)26(23,24)16-7-5-15(19)6-8-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 397.49 g/mol, XLogP of 1.86, 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-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 124655115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).