ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

C22H27N3O4S — CID 32741528

IUPACethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-2-29-22(26)25-14-12-24(13-15-25)21-19-11-7-6-8-17(19)16-20(21)23-30(27,28)18-9-4-3-5-10-18/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21+/m0/s1
InChIKeyFYKHALZNZVSANL-LEWJYISDSA-N
MW429.54 g/mol
LogP2.40
Rot. Bonds5

About ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (PubChem CID 32741528) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
PubChem CID32741528
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nameethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-2-29-22(26)25-14-12-24(13-15-25)21-19-11-7-6-8-17(19)16-20(21)23-30(27,28)18-9-4-3-5-10-18/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21+/m0/s1
InChIKeyFYKHALZNZVSANL-LEWJYISDSA-N
XLogP2.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,2S)-1-(4-benzoylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 32741505
N-[(1S,2R)-1-(4-methylpiperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 8025258
N-[(1S,2R)-1-(3-oxopiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 8008866
N-[(1R,2R)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 11920578
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 4-[(4-fluorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945531
ethyl 4-[6-(benzenesulfonamido)-2-oxo-1,3-dihydroindol-5-yl]piperazine-1-carboxylate
CID 102156521
N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
CID 11558812
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 26945549
(8bS)-2-ethoxy-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole;ethyl N-[(1R)-1-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 160618266
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (CID 32741528) is ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The InChIKey is FYKHALZNZVSANL-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-2-29-22(26)25-14-12-24(13-15-25)21-19-11-7-6-8-17(19)16-20(21)23-30(27,28)18-9-4-3-5-10-18/h3-11,20-21,23H,2,12-16H2,1H3/t20-,21+/m0/s1.
What are the key properties of ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 32741528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).