1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

C25H32N2O6S — CID 55876132

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OC)c1OC
InChIInChI=1S/C25H32N2O6S/c1-31-22-11-8-19(24(32-2)25(22)33-3)9-12-23(28)26-13-15-27(16-14-26)34(29,30)21-10-7-18-5-4-6-20(18)17-21/h7-8,10-11,17H,4-6,9,12-16H2,1-3H3
InChIKeyBRPWSBVXNQNHLS-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.67
Rot. Bonds8

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 55876132) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID55876132
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OC)c1OC
InChIInChI=1S/C25H32N2O6S/c1-31-22-11-8-19(24(32-2)25(22)33-3)9-12-23(28)26-13-15-27(16-14-26)34(29,30)21-10-7-18-5-4-6-20(18)17-21/h7-8,10-11,17H,4-6,9,12-16H2,1-3H3
InChIKeyBRPWSBVXNQNHLS-UHFFFAOYSA-N
XLogP2.67
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 100706699
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 31137141
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 17424227
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
CID 55868194
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 8622747
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 17395602
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 55876132) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(OC)c1OC.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is BRPWSBVXNQNHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-31-22-11-8-19(24(32-2)25(22)33-3)9-12-23(28)26-13-15-27(16-14-26)34(29,30)21-10-7-18-5-4-6-20(18)17-21/h7-8,10-11,17H,4-6,9,12-16H2,1-3H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 488.61 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 55876132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).