(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

C22H29NO6S2 — CID 39775547

IUPAC(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)c1
InChIInChI=1S/C22H29NO6S2/c1-15-11-21(16(2)10-20(15)29-4)31(26,27)22-14-30(24,25)13-19(22)23-9-8-17-6-5-7-18(12-17)28-3/h5-7,10-12,19,22-23H,8-9,13-14H2,1-4H3/t19-,22-/m0/s1
InChIKeyYFQVRVUOPQFFCV-UGKGYDQZSA-N
MW467.61 g/mol
LogP2.09
Rot. Bonds8

About (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 39775547) has the molecular formula C22H29NO6S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID39775547
Molecular FormulaC22H29NO6S2
Molecular Weight467.61 g/mol
Exact Mass467.14
IUPAC Name(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1cccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)c1
InChIInChI=1S/C22H29NO6S2/c1-15-11-21(16(2)10-20(15)29-4)31(26,27)22-14-30(24,25)13-19(22)23-9-8-17-6-5-7-18(12-17)28-3/h5-7,10-12,19,22-23H,8-9,13-14H2,1-4H3/t19-,22-/m0/s1
InChIKeyYFQVRVUOPQFFCV-UGKGYDQZSA-N
XLogP2.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 39775622
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006573
(3S,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 20897700
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
CID 103913830
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
(3R,4S)-N-[2-(cyclohexen-1-yl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 42346261
(3S,4R)-N-(3-ethoxypropyl)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775364
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
3-ethoxy-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]cyclobutan-1-amine
CID 107850234

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 39775547) is (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is COc1cccc(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(OC)cc2C)c1.
What is the InChIKey of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is YFQVRVUOPQFFCV-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H29NO6S2/c1-15-11-21(16(2)10-20(15)29-4)31(26,27)22-14-30(24,25)13-19(22)23-9-8-17-6-5-7-18(12-17)28-3/h5-7,10-12,19,22-23H,8-9,13-14H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 467.61 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).