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

C20H24FNO5S2 — CID 39774962

IUPAC(3S,4R)-4-(2-fluoro-5-methylphenyl)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)ccc2F)c1
InChIInChI=1S/C20H24FNO5S2/c1-14-6-7-17(21)19(10-14)29(25,26)20-13-28(23,24)12-18(20)22-9-8-15-4-3-5-16(11-15)27-2/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyUCBONGLDDWIYRY-ICSRJNTNSA-N
MW441.55 g/mol
LogP1.91
Rot. Bonds7

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

(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 39774962) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID39774962
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name(3S,4R)-4-(2-fluoro-5-methylphenyl)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)ccc2F)c1
InChIInChI=1S/C20H24FNO5S2/c1-14-6-7-17(21)19(10-14)29(25,26)20-13-28(23,24)12-18(20)22-9-8-15-4-3-5-16(11-15)27-2/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyUCBONGLDDWIYRY-ICSRJNTNSA-N
XLogP1.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775009
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775547
(3S,4R)-N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775392
N-[2-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113098177
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
CID 103913830
(3S,4R)-4-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006757
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
(3R,4S)-N-[2-(4-chlorophenyl)ethyl]-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124657126
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
CID 20898018
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
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-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 39774962) is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-fluoro-5-methylphenyl)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)ccc2F)c1.
What is the InChIKey of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is UCBONGLDDWIYRY-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c1-14-6-7-17(21)19(10-14)29(25,26)20-13-28(23,24)12-18(20)22-9-8-15-4-3-5-16(11-15)27-2/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 441.55 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39774962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).