N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide

C20H23NO4S — CID 91624539

IUPACN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2(O)CCc3ccccc32)cc1
InChIInChI=1S/C20H23NO4S/c1-26(24,25)17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-7,9-10,23H,8,11-14H2,1H3,(H,21,22)
InChIKeyIDQDHFDHSDDTAP-UHFFFAOYSA-N
MW373.47 g/mol
LogP1.97
Rot. Bonds6

About N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide

N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 91624539) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID91624539
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC NameN-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2(O)CCc3ccccc32)cc1
InChIInChI=1S/C20H23NO4S/c1-26(24,25)17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-7,9-10,23H,8,11-14H2,1H3,(H,21,22)
InChIKeyIDQDHFDHSDDTAP-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[(S)-1-hydroxy-1-indanyl]methyl}o-(difluoromethylsulfonyl)benzamide
CID 99873856
N-(2-hydroxy-2-phenylpropyl)-2-(4-(isopropylthio)phenyl)acetamide
CID 56765368
N-[(1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl]-2-(methylsulfanyl)benzamide
CID 71782139
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)-3-(phenylthio)propanamide
CID 71782151
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)-3-(phenylsulfonyl)propanamide
CID 71782165
N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)-4-(piperidin-1-ylsulfonyl)benzamide
CID 71782174
N-((2-methoxy-2,3-dihydro-1H-inden-2-yl)methyl)-3-(4-(methylsulfonyl)phenyl)propanamide
CID 91631322
2-((4-fluorophenyl)thio)-N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)acetamide
CID 71782152
2-((difluoromethyl)sulfonyl)-N-((1-hydroxy-2,3-dihydro-1H-inden-1-yl)methyl)benzamide
CID 76147731
2-(4-(isopropylsulfonyl)phenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
CID 90498017
2-(4-fluorophenyl)sulfanyl-N-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]acetamide
CID 95983111
2-(4-fluorophenyl)sulfanyl-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]acetamide
CID 95983112

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide (CID 91624539) is N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(CCC(=O)NCC2(O)CCc3ccccc32)cc1.
What is the InChIKey of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is IDQDHFDHSDDTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(24,25)17-9-6-15(7-10-17)8-11-19(22)21-14-20(23)13-12-16-4-2-3-5-18(16)20/h2-7,9-10,23H,8,11-14H2,1H3,(H,21,22).
What are the key properties of N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide?
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 373.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 91624539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).