(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

C22H26F2N2O4S2 — CID 21006100

IUPAC(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCC(c2ccc(F)cc2)N2CCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26F2N2O4S2/c23-17-5-3-16(4-6-17)21(26-11-1-2-12-26)13-25-20-14-31(27,28)15-22(20)32(29,30)19-9-7-18(24)8-10-19/h3-10,20-22,25H,1-2,11-15H2/t20-,21?,22-/m0/s1
InChIKeyORDOQAVMFYFHTH-NHNZYLEHSA-N
MW484.59 g/mol
LogP2.33
Rot. Bonds7

About (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 21006100) has the molecular formula C22H26F2N2O4S2 and a molecular weight of 484.59 g/mol. Its IUPAC name is (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID21006100
Molecular FormulaC22H26F2N2O4S2
Molecular Weight484.59 g/mol
Exact Mass484.13
IUPAC Name(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NCC(c2ccc(F)cc2)N2CCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26F2N2O4S2/c23-17-5-3-16(4-6-17)21(26-11-1-2-12-26)13-25-20-14-31(27,28)15-22(20)32(29,30)19-9-7-18(24)8-10-19/h3-10,20-22,25H,1-2,11-15H2/t20-,21?,22-/m0/s1
InChIKeyORDOQAVMFYFHTH-NHNZYLEHSA-N
XLogP2.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-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

Related Compounds

(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006056
(3S,4R)-1,1-dioxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 21006387
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006497
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006032
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
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
(3S,4R)-4-(4-ethylphenyl)sulfonyl-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006358
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 21006100) is (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NCC(c2ccc(F)cc2)N2CCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is ORDOQAVMFYFHTH-NHNZYLEHSA-N. The full InChI is InChI=1S/C22H26F2N2O4S2/c23-17-5-3-16(4-6-17)21(26-11-1-2-12-26)13-25-20-14-31(27,28)15-22(20)32(29,30)19-9-7-18(24)8-10-19/h3-10,20-22,25H,1-2,11-15H2/t20-,21?,22-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 484.59 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).