2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

C23H29N3O5S2 — CID 57430490

IUPAC2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H29N3O5S2/c1-19-9-10-21(32(28,29)20-7-3-2-4-8-20)17-22(19)33(30,31)26-15-13-24(14-16-26)18-23(27)25-11-5-6-12-25/h2-4,7-10,17H,5-6,11-16,18H2,1H3
InChIKeySNTLASUGFGSNPW-UHFFFAOYSA-N
MW491.64 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 57430490) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID57430490
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C23H29N3O5S2/c1-19-9-10-21(32(28,29)20-7-3-2-4-8-20)17-22(19)33(30,31)26-15-13-24(14-16-26)18-23(27)25-11-5-6-12-25/h2-4,7-10,17H,5-6,11-16,18H2,1H3
InChIKeySNTLASUGFGSNPW-UHFFFAOYSA-N
XLogP1.76
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylmorpholine
CID 1097196
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456
1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
CID 55560037
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8638988
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 57430490) is 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SNTLASUGFGSNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-19-9-10-21(32(28,29)20-7-3-2-4-8-20)17-22(19)33(30,31)26-15-13-24(14-16-26)18-23(27)25-11-5-6-12-25/h2-4,7-10,17H,5-6,11-16,18H2,1H3.
What are the key properties of 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 491.64 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 57430490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).