2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide

C23H24N2O5S — CID 67611400

IUPAC2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc3n2CCC3C(CO)(c2ccccc2)S(N)(=O)=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-18-9-7-16(8-10-18)22(27)21-12-11-20-19(13-14-25(20)21)23(15-26,31(24,28)29)17-5-3-2-4-6-17/h2-12,19,26H,13-15H2,1H3,(H2,24,28,29)
InChIKeyDHBGQHJJPXYRPF-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.39
Rot. Bonds7

About 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide

2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide (PubChem CID 67611400) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide.

Molecular Properties

Compound Name2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
PubChem CID67611400
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide
SMILESCOc1ccc(C(=O)c2ccc3n2CCC3C(CO)(c2ccccc2)S(N)(=O)=O)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-18-9-7-16(8-10-18)22(27)21-12-11-20-19(13-14-25(20)21)23(15-26,31(24,28)29)17-5-3-2-4-6-17/h2-12,19,26H,13-15H2,1H3,(H2,24,28,29)
InChIKeyDHBGQHJJPXYRPF-UHFFFAOYSA-N
XLogP2.39
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)-2-hydroxy-2-phenylethanesulfonamide
CID 67611664
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
N-[3-fluoro-4-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]phenyl]-2-hydroxyethanesulfonamide
CID 23285894
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
CID 67611137
(4-methoxyphenyl)-[(3R)-3-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 122219335
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
[5-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)oxymethyl]-2-oxo-1,3-dioxol-4-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 59981455
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604667
1-[5-(4-chlorobenzoyl)-1-methylpyrrol-2-yl]-3-hydroxy-2-phenylpropane-2-sulfonamide
CID 67611612
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide?
The IUPAC name of 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide (CID 67611400) is 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide.
What is the SMILES notation for 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide?
The canonical SMILES for 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide is COc1ccc(C(=O)c2ccc3n2CCC3C(CO)(c2ccccc2)S(N)(=O)=O)cc1.
What is the InChIKey of 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide?
The InChIKey is DHBGQHJJPXYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-30-18-9-7-16(8-10-18)22(27)21-12-11-20-19(13-14-25(20)21)23(15-26,31(24,28)29)17-5-3-2-4-6-17/h2-12,19,26H,13-15H2,1H3,(H2,24,28,29).
What are the key properties of 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide?
2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[5-(4-methoxybenzoyl)-2,3-dihydro-1H-pyrrolizin-1-yl]-1-phenylethanesulfonamide is sourced from PubChem (CID 67611400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).