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

C24H31FN2O4S2 — CID 21006497

IUPAC(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2C)N2CCCC2)cc1
InChIInChI=1S/C24H31FN2O4S2/c1-17-5-7-19(8-6-17)22(27-11-3-4-12-27)14-26-21-15-32(28,29)16-24(21)33(30,31)23-10-9-20(25)13-18(23)2/h5-10,13,21-22,24,26H,3-4,11-12,14-16H2,1-2H3/t21-,22?,24-/m0/s1
InChIKeyULBNZMOTERQEPY-WKJLPXBYSA-N
MW494.65 g/mol
LogP2.81
Rot. Bonds7

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

(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (PubChem CID 21006497) has the molecular formula C24H31FN2O4S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
PubChem CID21006497
Molecular FormulaC24H31FN2O4S2
Molecular Weight494.65 g/mol
Exact Mass494.17
IUPAC Name(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2C)N2CCCC2)cc1
InChIInChI=1S/C24H31FN2O4S2/c1-17-5-7-19(8-6-17)22(27-11-3-4-12-27)14-26-21-15-32(28,29)16-24(21)33(30,31)23-10-9-20(25)13-18(23)2/h5-10,13,21-22,24,26H,3-4,11-12,14-16H2,1-2H3/t21-,22?,24-/m0/s1
InChIKeyULBNZMOTERQEPY-WKJLPXBYSA-N
XLogP2.81
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006490
(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-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006032
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775030
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 44903236
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3S,4R)-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006037

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (CID 21006497) is (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is Cc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2C)N2CCCC2)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ULBNZMOTERQEPY-WKJLPXBYSA-N. The full InChI is InChI=1S/C24H31FN2O4S2/c1-17-5-7-19(8-6-17)22(27-11-3-4-12-27)14-26-21-15-32(28,29)16-24(21)33(30,31)23-10-9-20(25)13-18(23)2/h5-10,13,21-22,24,26H,3-4,11-12,14-16H2,1-2H3/t21-,22?,24-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 494.65 g/mol, XLogP of 2.81, 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-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).