2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid

C19H21N3O4S — CID 45423400

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C19H21N3O4S/c23-19(24)17-5-2-8-20-18(17)21-9-11-22(12-10-21)27(25,26)16-7-6-14-3-1-4-15(14)13-16/h2,5-8,13H,1,3-4,9-12H2,(H,23,24)
InChIKeyJJHCXVJVGUVLJO-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 45423400) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID45423400
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C19H21N3O4S/c23-19(24)17-5-2-8-20-18(17)21-9-11-22(12-10-21)27(25,26)16-7-6-14-3-1-4-15(14)13-16/h2,5-8,13H,1,3-4,9-12H2,(H,23,24)
InChIKeyJJHCXVJVGUVLJO-UHFFFAOYSA-N
XLogP1.78
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 45422859
quinolin-5-yl-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 26000710
(2-piperidin-1-yl-3-pyridinyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55759909
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(2-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 30885037
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
4-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-5-methylquinazoline
CID 133345278
1-(3-chloro-4-pyridinyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 133358239
2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]pyridine-3-carboxamide
CID 47087292
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36723855
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790
2-piperidin-1-yl-4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrimidine
CID 122344254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 45423400) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is JJHCXVJVGUVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-19(24)17-5-2-8-20-18(17)21-9-11-22(12-10-21)27(25,26)16-7-6-14-3-1-4-15(14)13-16/h2,5-8,13H,1,3-4,9-12H2,(H,23,24).
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 1.78, 4 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 45423400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).