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

C23H30N2O6S2 — CID 21006139

IUPAC(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O6S2/c1-30-19-7-9-20(10-8-19)33(28,29)23-17-32(26,27)16-21(23)24-15-22(18-5-3-2-4-6-18)25-11-13-31-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeyNFRHWHLDCSSBPF-LIMDNCRJSA-N
MW494.64 g/mol
LogP1.30
Rot. Bonds8

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

(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006139) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
PubChem CID21006139
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30N2O6S2/c1-30-19-7-9-20(10-8-19)33(28,29)23-17-32(26,27)16-21(23)24-15-22(18-5-3-2-4-6-18)25-11-13-31-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1
InChIKeyNFRHWHLDCSSBPF-LIMDNCRJSA-N
XLogP1.30
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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)-1,1-dioxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 21006387
(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
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006157
4-bromo-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 44903369
N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
4-cyano-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 55352588
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,2-diphenylacetamide
CID 2467575

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine (CID 21006139) is (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NFRHWHLDCSSBPF-LIMDNCRJSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-30-19-7-9-20(10-8-19)33(28,29)23-17-32(26,27)16-21(23)24-15-22(18-5-3-2-4-6-18)25-11-13-31-14-12-25/h2-10,21-24H,11-17H2,1H3/t21-,22?,23-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 494.64 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).