[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone

C28H29N3O4S — CID 93117270

IUPAC[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
SMILESCc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)[C@H](C)C3)cc3ccoc32)cc1
InChIInChI=1S/C28H29N3O4S/c1-21-8-10-24(11-9-21)20-30-26(18-25-12-16-35-28(25)30)27(32)29-14-15-31(22(2)19-29)36(33,34)17-13-23-6-4-3-5-7-23/h3-13,16-18,22H,14-15,19-20H2,1-2H3/b17-13+/t22-/m1/s1
InChIKeyHXBQCERYMMGSGG-BRBKRDGESA-N
MW503.62 g/mol
LogP4.74
Rot. Bonds6

About [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone

[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone (PubChem CID 93117270) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
PubChem CID93117270
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
SMILESCc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)[C@H](C)C3)cc3ccoc32)cc1
InChIInChI=1S/C28H29N3O4S/c1-21-8-10-24(11-9-21)20-30-26(18-25-12-16-35-28(25)30)27(32)29-14-15-31(22(2)19-29)36(33,34)17-13-23-6-4-3-5-7-23/h3-13,16-18,22H,14-15,19-20H2,1-2H3/b17-13+/t22-/m1/s1
InChIKeyHXBQCERYMMGSGG-BRBKRDGESA-N
XLogP4.74
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
CID 42797479
2-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42797283
1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 46128688
1-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 93116874
[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42797487
ethyl 4-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-4-oxobutanoate
CID 93116880
2,2-dimethyl-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 46128683
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679
(2-fluorophenyl)-[(2S)-2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116878
2-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 78481807
[(2R)-4-(6-but-3-enylfuro[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7249074
6-benzylfuro[2,3-b]pyrrole-5-carboxylic acid
CID 23825260

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The IUPAC name of [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone (CID 93117270) is [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The canonical SMILES for [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone is Cc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)[C@H](C)C3)cc3ccoc32)cc1.
What is the InChIKey of [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The InChIKey is HXBQCERYMMGSGG-BRBKRDGESA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-21-8-10-24(11-9-21)20-30-26(18-25-12-16-35-28(25)30)27(32)29-14-15-31(22(2)19-29)36(33,34)17-13-23-6-4-3-5-7-23/h3-13,16-18,22H,14-15,19-20H2,1-2H3/b17-13+/t22-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
[(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone has a molecular weight of 503.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 93117270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).