(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine

C23H30N2O5S2 — CID 21006032

IUPAC(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O5S2/c1-18-7-9-20(10-8-18)32(28,29)23-17-31(26,27)16-21(23)24-15-22(19-5-3-2-4-6-19)25-11-13-30-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeySEGBHRRTDYRYJW-LIMDNCRJSA-N
MW478.64 g/mol
LogP1.60
Rot. Bonds7

About (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006032) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
PubChem CID21006032
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Name(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O5S2/c1-18-7-9-20(10-8-18)32(28,29)23-17-31(26,27)16-21(23)24-15-22(19-5-3-2-4-6-19)25-11-13-30-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeySEGBHRRTDYRYJW-LIMDNCRJSA-N
XLogP1.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
(3S,4R)-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006037
(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)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 21006100
(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)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
CID 6552146
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
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
(3R,4S)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(3-propan-2-yloxypropyl)thiolan-3-amine
CID 124655048

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine (CID 21006032) is (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is SEGBHRRTDYRYJW-LIMDNCRJSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-18-7-9-20(10-8-18)32(28,29)23-17-31(26,27)16-21(23)24-15-22(19-5-3-2-4-6-19)25-11-13-30-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 478.64 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).