1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one

C31H28N2O5S2 — CID 101387780

IUPAC1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CC(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O5S2/c1-23-12-16-26(17-13-23)39(35,36)32-20-6-10-29(32)28(25-8-4-3-5-9-25)22-31(34)30-11-7-21-33(30)40(37,38)27-18-14-24(2)15-19-27/h3-21,28H,22H2,1-2H3
InChIKeyURAULFKOHKPMMM-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.79
Rot. Bonds9

About 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one

1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one (PubChem CID 101387780) has the molecular formula C31H28N2O5S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
PubChem CID101387780
Molecular FormulaC31H28N2O5S2
Molecular Weight572.71 g/mol
Exact Mass572.14
IUPAC Name1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CC(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O5S2/c1-23-12-16-26(17-13-23)39(35,36)32-20-6-10-29(32)28(25-8-4-3-5-9-25)22-31(34)30-11-7-21-33(30)40(37,38)27-18-14-24(2)15-19-27/h3-21,28H,22H2,1-2H3
InChIKeyURAULFKOHKPMMM-UHFFFAOYSA-N
XLogP5.79
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 102155159
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 13167603
1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione
CID 150312430
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one (CID 101387780) is 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one is Cc1ccc(S(=O)(=O)n2cccc2C(=O)CC(c2ccccc2)c2cccn2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one?
The InChIKey is URAULFKOHKPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S2/c1-23-12-16-26(17-13-23)39(35,36)32-20-6-10-29(32)28(25-8-4-3-5-9-25)22-31(34)30-11-7-21-33(30)40(37,38)27-18-14-24(2)15-19-27/h3-21,28H,22H2,1-2H3.
What are the key properties of 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one?
1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one has a molecular weight of 572.71 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 101387780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).