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

C25H34N2O4S2 — CID 21006056

IUPAC(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C25H34N2O4S2/c1-19-6-10-21(11-7-19)24(27-14-4-3-5-15-27)16-26-23-17-32(28,29)18-25(23)33(30,31)22-12-8-20(2)9-13-22/h6-13,23-26H,3-5,14-18H2,1-2H3/t23-,24?,25-/m0/s1
InChIKeyVUFLKTHVAZRRCN-PFIFLBKHSA-N
MW490.69 g/mol
LogP3.06
Rot. Bonds7

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

(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 21006056) has the molecular formula C25H34N2O4S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID21006056
Molecular FormulaC25H34N2O4S2
Molecular Weight490.69 g/mol
Exact Mass490.20
IUPAC Name(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1
InChIInChI=1S/C25H34N2O4S2/c1-19-6-10-21(11-7-19)24(27-14-4-3-5-15-27)16-26-23-17-32(28,29)18-25(23)33(30,31)22-12-8-20(2)9-13-22/h6-13,23-26H,3-5,14-18H2,1-2H3/t23-,24?,25-/m0/s1
InChIKeyVUFLKTHVAZRRCN-PFIFLBKHSA-N
XLogP3.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
(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)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006497
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3S,4R)-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006037
(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-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
CID 20897793
(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655054

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 21006056) is (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is Cc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(C)cc2)N2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is VUFLKTHVAZRRCN-PFIFLBKHSA-N. The full InChI is InChI=1S/C25H34N2O4S2/c1-19-6-10-21(11-7-19)24(27-14-4-3-5-15-27)16-26-23-17-32(28,29)18-25(23)33(30,31)22-12-8-20(2)9-13-22/h6-13,23-26H,3-5,14-18H2,1-2H3/t23-,24?,25-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 490.69 g/mol, XLogP of 3.06, 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-methylphenyl)-2-piperidin-1-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).