(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide

C22H26FN3O3S — CID 25489352

IUPAC(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H26FN3O3S/c1-16(22(27)24-20-7-3-6-19(23)15-20)25-10-12-26(13-11-25)30(28,29)21-9-8-17-4-2-5-18(17)14-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyBRLJTWKKPLSIRL-INIZCTEOSA-N
MW431.53 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide

(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide (PubChem CID 25489352) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
PubChem CID25489352
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H26FN3O3S/c1-16(22(27)24-20-7-3-6-19(23)15-20)25-10-12-26(13-11-25)30(28,29)21-9-8-17-4-2-5-18(17)14-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyBRLJTWKKPLSIRL-INIZCTEOSA-N
XLogP2.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493165
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41190072
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493478
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 46631323
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-ethylpropanamide
CID 8599795
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 39983079
N-(cyclopentylcarbamoyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 46650122
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 41173582
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenylpropanamide
CID 55351317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide (CID 25489352) is (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The InChIKey is BRLJTWKKPLSIRL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-16(22(27)24-20-7-3-6-19(23)15-20)25-10-12-26(13-11-25)30(28,29)21-9-8-17-4-2-5-18(17)14-21/h3,6-9,14-16H,2,4-5,10-13H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide has a molecular weight of 431.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 25489352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).