4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

C22H33N5O4S — CID 55682484

IUPAC4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1
InChIInChI=1S/C22H33N5O4S/c1-23(2)22(29)26-10-8-24(9-11-26)17-21(28)25-12-14-27(15-13-25)32(30,31)20-7-6-18-4-3-5-19(18)16-20/h6-7,16H,3-5,8-15,17H2,1-2H3
InChIKeyVWSHDGDYADKATK-UHFFFAOYSA-N
MW463.60 g/mol
LogP0.31
Rot. Bonds4

About 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 55682484) has the molecular formula C22H33N5O4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID55682484
Molecular FormulaC22H33N5O4S
Molecular Weight463.60 g/mol
Exact Mass463.23
IUPAC Name4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1
InChIInChI=1S/C22H33N5O4S/c1-23(2)22(29)26-10-8-24(9-11-26)17-21(28)25-12-14-27(15-13-25)32(30,31)20-7-6-18-4-3-5-19(18)16-20/h6-7,16H,3-5,8-15,17H2,1-2H3
InChIKeyVWSHDGDYADKATK-UHFFFAOYSA-N
XLogP0.31
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540280
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
2-[cycloheptyl(methyl)amino]-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 16577878
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-(4-methylphenyl)ethanone
CID 110365789
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 26009196
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9257793
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
CID 18148708
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 24682294
N,N-dimethyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110644460

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 55682484) is 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is VWSHDGDYADKATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4S/c1-23(2)22(29)26-10-8-24(9-11-26)17-21(28)25-12-14-27(15-13-25)32(30,31)20-7-6-18-4-3-5-19(18)16-20/h6-7,16H,3-5,8-15,17H2,1-2H3.
What are the key properties of 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 55682484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).