1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C21H25N3O4S — CID 9088492

IUPAC1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-15(25)18-13-20(22-14-18)21(26)23-8-10-24(11-9-23)29(27,28)19-7-6-16-4-2-3-5-17(16)12-19/h6-7,12-14,22H,2-5,8-11H2,1H3
InChIKeyNNLQDIHFZCKDOD-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.24
Rot. Bonds4

About 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 9088492) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID9088492
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-15(25)18-13-20(22-14-18)21(26)23-8-10-24(11-9-23)29(27,28)19-7-6-16-4-2-3-5-17(16)12-19/h6-7,12-14,22H,2-5,8-11H2,1H3
InChIKeyNNLQDIHFZCKDOD-UHFFFAOYSA-N
XLogP2.24
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 24616425
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 34660750
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
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
(2-methyl-1H-indol-3-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 134044753
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 9088492) is 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1.
What is the InChIKey of 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is NNLQDIHFZCKDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15(25)18-13-20(22-14-18)21(26)23-8-10-24(11-9-23)29(27,28)19-7-6-16-4-2-3-5-17(16)12-19/h6-7,12-14,22H,2-5,8-11H2,1H3.
What are the key properties of 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 415.52 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 9088492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).