3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide

C19H21NO4S — CID 95983137

IUPAC3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC[C@]1(O)CCc2ccccc21
InChIInChI=1S/C19H21NO4S/c21-18(11-13-25(23,24)16-7-2-1-3-8-16)20-14-19(22)12-10-15-6-4-5-9-17(15)19/h1-9,22H,10-14H2,(H,20,21)/t19-/m1/s1
InChIKeySQKLVMOJLMOFRY-LJQANCHMSA-N
MW359.45 g/mol
LogP1.80
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide

3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide (PubChem CID 95983137) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide
PubChem CID95983137
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC[C@]1(O)CCc2ccccc21
InChIInChI=1S/C19H21NO4S/c21-18(11-13-25(23,24)16-7-2-1-3-8-16)20-14-19(22)12-10-15-6-4-5-9-17(15)19/h1-9,22H,10-14H2,(H,20,21)/t19-/m1/s1
InChIKeySQKLVMOJLMOFRY-LJQANCHMSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide (CID 95983137) is 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)NC[C@]1(O)CCc2ccccc21.
What is the InChIKey of 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide?
The InChIKey is SQKLVMOJLMOFRY-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-18(11-13-25(23,24)16-7-2-1-3-8-16)20-14-19(22)12-10-15-6-4-5-9-17(15)19/h1-9,22H,10-14H2,(H,20,21)/t19-/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide?
3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide has a molecular weight of 359.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]propanamide is sourced from PubChem (CID 95983137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).