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

C18H21N3O3S — CID 110805388

IUPAC[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(16-6-7-19-13-16)20-8-10-21(11-9-20)25(23,24)17-5-4-14-2-1-3-15(14)12-17/h4-7,12-13,19H,1-3,8-11H2
InChIKeyMQCIZZJOCSZBKS-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.65
Rot. Bonds3

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

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110805388) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110805388
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(16-6-7-19-13-16)20-8-10-21(11-9-20)25(23,24)17-5-4-14-2-1-3-15(14)12-17/h4-7,12-13,19H,1-3,8-11H2
InChIKeyMQCIZZJOCSZBKS-UHFFFAOYSA-N
XLogP1.65
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9088492
[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810509
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518
(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 34660750
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119270351
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110805388) is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is MQCIZZJOCSZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(16-6-7-19-13-16)20-8-10-21(11-9-20)25(23,24)17-5-4-14-2-1-3-15(14)12-17/h4-7,12-13,19H,1-3,8-11H2.
What are the key properties of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 359.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110805388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).