1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol

C22H23NO5S — CID 134848959

IUPAC1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)n2ccc(CCCC(O)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H23NO5S/c1-16-5-8-19(9-6-16)29(25,26)23-12-11-17(14-23)3-2-4-20(24)18-7-10-21-22(13-18)28-15-27-21/h5-14,20,24H,2-4,15H2,1H3
InChIKeyIHPIGHGQDHSSKC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.82
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol

1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol (PubChem CID 134848959) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
PubChem CID134848959
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
SMILESCc1ccc(S(=O)(=O)n2ccc(CCCC(O)c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C22H23NO5S/c1-16-5-8-19(9-6-16)29(25,26)23-12-11-17(14-23)3-2-4-20(24)18-7-10-21-22(13-18)28-15-27-21/h5-14,20,24H,2-4,15H2,1H3
InChIKeyIHPIGHGQDHSSKC-UHFFFAOYSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-methylbenzenesulfonamide
CID 97042809
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethyl]-N-propylpropan-1-amine
CID 14168435
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
CID 56957051
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 71806437
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol (CID 134848959) is 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol is Cc1ccc(S(=O)(=O)n2ccc(CCCC(O)c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol?
The InChIKey is IHPIGHGQDHSSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-16-5-8-19(9-6-16)29(25,26)23-12-11-17(14-23)3-2-4-20(24)18-7-10-21-22(13-18)28-15-27-21/h5-14,20,24H,2-4,15H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol?
1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol has a molecular weight of 413.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol is sourced from PubChem (CID 134848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).