methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

C20H19NO6S2 — CID 21233948

IUPACmethyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S2/c1-27-20(24)17(9-10-28-2)21-29(25,26)12-7-8-15-16(11-12)19(23)14-6-4-3-5-13(14)18(15)22/h3-8,11,17,21H,9-10H2,1-2H3
InChIKeyCYZVIKBLQZZKDN-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.04
Rot. Bonds7

About methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 21233948) has the molecular formula C20H19NO6S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID21233948
Molecular FormulaC20H19NO6S2
Molecular Weight433.51 g/mol
Exact Mass433.07
IUPAC Namemethyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S2/c1-27-20(24)17(9-10-28-2)21-29(25,26)12-7-8-15-16(11-12)19(23)14-6-4-3-5-13(14)18(15)22/h3-8,11,17,21H,9-10H2,1-2H3
InChIKeyCYZVIKBLQZZKDN-UHFFFAOYSA-N
XLogP2.04
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (CID 21233948) is methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is CYZVIKBLQZZKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S2/c1-27-20(24)17(9-10-28-2)21-29(25,26)12-7-8-15-16(11-12)19(23)14-6-4-3-5-13(14)18(15)22/h3-8,11,17,21H,9-10H2,1-2H3.
What are the key properties of methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 433.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 21233948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).