1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one

C21H24N2O5S2 — CID 135009215

IUPAC1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one
SMILESCOc1cc(OC)c2c(c1)N(S(=O)(=O)c1ccc(C)cc1)C(N1CCCC1=O)CS2
InChIInChI=1S/C21H24N2O5S2/c1-14-6-8-16(9-7-14)30(25,26)23-17-11-15(27-2)12-18(28-3)21(17)29-13-19(23)22-10-4-5-20(22)24/h6-9,11-12,19H,4-5,10,13H2,1-3H3
InChIKeyRJSHLNCWWCMAJH-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.26
Rot. Bonds5

About 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one

1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one (PubChem CID 135009215) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one
PubChem CID135009215
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one
SMILESCOc1cc(OC)c2c(c1)N(S(=O)(=O)c1ccc(C)cc1)C(N1CCCC1=O)CS2
InChIInChI=1S/C21H24N2O5S2/c1-14-6-8-16(9-7-14)30(25,26)23-17-11-15(27-2)12-18(28-3)21(17)29-13-19(23)22-10-4-5-20(22)24/h6-9,11-12,19H,4-5,10,13H2,1-3H3
InChIKeyRJSHLNCWWCMAJH-UHFFFAOYSA-N
XLogP3.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-4,6-dimethoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroindole
CID 102385769
N-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 2957869
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
1-(benzenesulfonyl)-5,7-dimethoxy-3,4-dihydro-2H-quinoline
CID 110671607
(2R)-N-(3,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 1093265
4-methyl-N-(2,4,6-trimethoxyphenyl)benzenesulfonamide
CID 110778552
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107

Frequently Asked Questions

What is the IUPAC name of 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one (CID 135009215) is 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one is COc1cc(OC)c2c(c1)N(S(=O)(=O)c1ccc(C)cc1)C(N1CCCC1=O)CS2.
What is the InChIKey of 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one?
The InChIKey is RJSHLNCWWCMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-14-6-8-16(9-7-14)30(25,26)23-17-11-15(27-2)12-18(28-3)21(17)29-13-19(23)22-10-4-5-20(22)24/h6-9,11-12,19H,4-5,10,13H2,1-3H3.
What are the key properties of 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one?
1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one has a molecular weight of 448.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,8-dimethoxy-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 135009215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).