4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one

C21H21NO4S — CID 135051043

IUPAC4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one
SMILESCOC(CC(=O)c1ccccc1)Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-26-19(16-21(23)17-9-4-2-5-10-17)15-18-11-8-14-22(18)27(24,25)20-12-6-3-7-13-20/h2-14,19H,15-16H2,1H3
InChIKeyPQOVFSLQWBWAKO-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.56
Rot. Bonds8

About 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one

4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one (PubChem CID 135051043) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one
PubChem CID135051043
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one
SMILESCOC(CC(=O)c1ccccc1)Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-26-19(16-21(23)17-9-4-2-5-10-17)15-18-11-8-14-22(18)27(24,25)20-12-6-3-7-13-20/h2-14,19H,15-16H2,1H3
InChIKeyPQOVFSLQWBWAKO-UHFFFAOYSA-N
XLogP3.56
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
CID 11179262
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133109552
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
2-methoxy-1,4-diphenylbutane-1,4-dione
CID 11459858
(1R)-N-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 25265048
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
CID 101387780
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one?
The IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one (CID 135051043) is 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one.
What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one?
The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one is COC(CC(=O)c1ccccc1)Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one?
The InChIKey is PQOVFSLQWBWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-26-19(16-21(23)17-9-4-2-5-10-17)15-18-11-8-14-22(18)27(24,25)20-12-6-3-7-13-20/h2-14,19H,15-16H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one?
4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one has a molecular weight of 383.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-3-methoxy-1-phenylbutan-1-one is sourced from PubChem (CID 135051043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).