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

C18H26N2O3S — CID 18148708

IUPAC1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H26N2O3S/c1-3-14(2)18(21)19-9-11-20(12-10-19)24(22,23)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyVCBHLUNAGWEOOW-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.05
Rot. Bonds4

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

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 18148708) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
PubChem CID18148708
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H26N2O3S/c1-3-14(2)18(21)19-9-11-20(12-10-19)24(22,23)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyVCBHLUNAGWEOOW-UHFFFAOYSA-N
XLogP2.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119270363
(2S)-2-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119687812
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-ethylpropanamide
CID 8599795
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
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one (CID 18148708) is 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one is CCC(C)C(=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-methylbutan-1-one?
The InChIKey is VCBHLUNAGWEOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-14(2)18(21)19-9-11-20(12-10-19)24(22,23)17-8-7-15-5-4-6-16(15)13-17/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one?
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 350.48 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-methylbutan-1-one is sourced from PubChem (CID 18148708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).