1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one

C23H27N3O6S — CID 43908177

IUPAC1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1N1CCCC1=O
InChIInChI=1S/C23H27N3O6S/c1-30-20-7-5-18(14-19(20)26-8-2-3-23(26)27)33(28,29)25-11-9-24(10-12-25)15-17-4-6-21-22(13-17)32-16-31-21/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyDODSKVQOULSRHH-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.06
Rot. Bonds6

About 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one

1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one (PubChem CID 43908177) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
PubChem CID43908177
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1N1CCCC1=O
InChIInChI=1S/C23H27N3O6S/c1-30-20-7-5-18(14-19(20)26-8-2-3-23(26)27)33(28,29)25-11-9-24(10-12-25)15-17-4-6-21-22(13-17)32-16-31-21/h4-7,13-14H,2-3,8-12,15-16H2,1H3
InChIKeyDODSKVQOULSRHH-UHFFFAOYSA-N
XLogP2.06
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazine
CID 6499747
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 1088784
ethyl 4-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 30385367
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767386
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 92685712
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
CID 22583473
6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 46259224
4-methoxy-N,N-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 38015477

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one (CID 43908177) is 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1N1CCCC1=O.
What is the InChIKey of 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is DODSKVQOULSRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-30-20-7-5-18(14-19(20)26-8-2-3-23(26)27)33(28,29)25-11-9-24(10-12-25)15-17-4-6-21-22(13-17)32-16-31-21/h4-7,13-14H,2-3,8-12,15-16H2,1H3.
What are the key properties of 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one?
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 43908177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).