1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone

C25H33N3O5S — CID 55868194

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
SMILESCOc1ccccc1OCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H33N3O5S/c1-26(16-17-33-24-9-4-3-8-23(24)32-2)19-25(29)27-12-14-28(15-13-27)34(30,31)22-11-10-20-6-5-7-21(20)18-22/h3-4,8-11,18H,5-7,12-17,19H2,1-2H3
InChIKeyCULMQQXDJCXZJC-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.03
Rot. Bonds9

About 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone (PubChem CID 55868194) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
PubChem CID55868194
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone
SMILESCOc1ccccc1OCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H33N3O5S/c1-26(16-17-33-24-9-4-3-8-23(24)32-2)19-25(29)27-12-14-28(15-13-27)34(30,31)22-11-10-20-6-5-7-21(20)18-22/h3-4,8-11,18H,5-7,12-17,19H2,1-2H3
InChIKeyCULMQQXDJCXZJC-UHFFFAOYSA-N
XLogP2.03
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone with MolForge

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Related Compounds

2-[cycloheptyl(methyl)amino]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16577878
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 31137141
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
2-[2-(2-methoxyphenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55830450
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 55876132
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55682484
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone (CID 55868194) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone is COc1ccccc1OCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone?
The InChIKey is CULMQQXDJCXZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-26(16-17-33-24-9-4-3-8-23(24)32-2)19-25(29)27-12-14-28(15-13-27)34(30,31)22-11-10-20-6-5-7-21(20)18-22/h3-4,8-11,18H,5-7,12-17,19H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone?
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone has a molecular weight of 487.62 g/mol, XLogP of 2.03, 9 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]-2-[2-(2-methoxyphenoxy)ethyl-methylamino]ethanone is sourced from PubChem (CID 55868194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).