methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate

C15H21NO7S2 — CID 39775353

IUPACmethyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C15H21NO7S2/c1-10-6-11(4-5-13(10)22-2)25(20,21)14-9-24(18,19)8-12(14)16-7-15(17)23-3/h4-6,12,14,16H,7-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyIJJYJEAKBSSMHQ-JSGCOSHPSA-N
MW391.47 g/mol
LogP-0.29
Rot. Bonds6

About methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate

methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate (PubChem CID 39775353) has the molecular formula C15H21NO7S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
PubChem CID39775353
Molecular FormulaC15H21NO7S2
Molecular Weight391.47 g/mol
Exact Mass391.08
IUPAC Namemethyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C15H21NO7S2/c1-10-6-11(4-5-13(10)22-2)25(20,21)14-9-24(18,19)8-12(14)16-7-15(17)23-3/h4-6,12,14,16H,7-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyIJJYJEAKBSSMHQ-JSGCOSHPSA-N
XLogP-0.29
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate with MolForge

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Related Compounds

N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-methoxy-3-methylbenzene-1-sulfonamide
CID 16268980
(3S,4R)-4-[(4-methoxy-3-methylphenyl)sulfonyl]-N-[2-(morpholin-4-yl)ethyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 17598867
(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775326
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775327
Methyl 2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 2995312
N-isobutyl(4-methoxy-3-tolylsulfonyl)[(S)-1,1-dioxo-1lambda-tetrahydro-3H-thien-3-yl]amine
CID 7260493
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-4-methoxy-N,3-dimethylbenzene-1-sulfonamide
CID 16265618
N-butyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 16268836
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-isobutyl-4-methoxy-3-methylbenzenesulfonamide
CID 16268940
(3R4S)-3-(4-Methoxybenzenesulfonyl)-4-[(2-methoxyethyl)amino]-1lambda6-thiolane-11-dione
CID 20897924
3-[(2-Methoxyphenethyl)amino]-4-[(4-methoxyphenyl)sulfonyl]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897940
4-[(4-methoxy-3-methylphenyl)sulfonyl]-N-[2-(thiophen-2-yl)ethyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 45598472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate (CID 39775353) is methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate is COC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The InChIKey is IJJYJEAKBSSMHQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO7S2/c1-10-6-11(4-5-13(10)22-2)25(20,21)14-9-24(18,19)8-12(14)16-7-15(17)23-3/h4-6,12,14,16H,7-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate has a molecular weight of 391.47 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate is sourced from PubChem (CID 39775353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).