2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

C25H31N3O4S — CID 41253691

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H31N3O4S/c1-19(29)24(16-20-6-3-2-4-7-20)26-25(30)18-27-12-14-28(15-13-27)33(31,32)23-11-10-21-8-5-9-22(21)17-23/h2-4,6-7,10-11,17,24H,5,8-9,12-16,18H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyPQLBSMSRTNJYRQ-DEOSSOPVSA-N
MW469.61 g/mol
LogP1.80
Rot. Bonds8

About 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 41253691) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID41253691
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H31N3O4S/c1-19(29)24(16-20-6-3-2-4-7-20)26-25(30)18-27-12-14-28(15-13-27)33(31,32)23-11-10-21-8-5-9-22(21)17-23/h2-4,6-7,10-11,17,24H,5,8-9,12-16,18H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyPQLBSMSRTNJYRQ-DEOSSOPVSA-N
XLogP1.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9257793
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46560063
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 27635375
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 9258084
N-(2-methylphenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 9289266
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]acetamide
CID 41194766
N-(2-bromophenyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]acetamide
CID 17425960

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 41253691) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is PQLBSMSRTNJYRQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19(29)24(16-20-6-3-2-4-7-20)26-25(30)18-27-12-14-28(15-13-27)33(31,32)23-11-10-21-8-5-9-22(21)17-23/h2-4,6-7,10-11,17,24H,5,8-9,12-16,18H2,1H3,(H,26,30)/t24-/m0/s1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 41253691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).