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

C21H22FNO3S — CID 97011943

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N[C@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3S/c22-17-7-4-15(5-8-17)19-13-20(19)23-21(24)10-11-27(25,26)18-9-6-14-2-1-3-16(14)12-18/h4-9,12,19-20H,1-3,10-11,13H2,(H,23,24)/t19-,20-/m0/s1
InChIKeyAIDKUYATGKEWMD-PMACEKPBSA-N
MW387.48 g/mol
LogP3.15
Rot. Bonds6

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

3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide (PubChem CID 97011943) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide
PubChem CID97011943
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N[C@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3S/c22-17-7-4-15(5-8-17)19-13-20(19)23-21(24)10-11-27(25,26)18-9-6-14-2-1-3-16(14)12-18/h4-9,12,19-20H,1-3,10-11,13H2,(H,23,24)/t19-,20-/m0/s1
InChIKeyAIDKUYATGKEWMD-PMACEKPBSA-N
XLogP3.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide (CID 97011943) is 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N[C@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide?
The InChIKey is AIDKUYATGKEWMD-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22FNO3S/c22-17-7-4-15(5-8-17)19-13-20(19)23-21(24)10-11-27(25,26)18-9-6-14-2-1-3-16(14)12-18/h4-9,12,19-20H,1-3,10-11,13H2,(H,23,24)/t19-,20-/m0/s1.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide?
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]propanamide is sourced from PubChem (CID 97011943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).