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

C27H29N3O4S — CID 42797479

IUPAC[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
SMILESCc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-4-8-22(9-5-19)18-29-25(16-23-12-15-34-27(23)29)26(31)28-13-14-30(21(3)17-28)35(32,33)24-10-6-20(2)7-11-24/h4-12,15-16,21H,13-14,17-18H2,1-3H3
InChIKeyUEURPSMVRDKWBE-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.43
Rot. Bonds5

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

[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone (PubChem CID 42797479) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
PubChem CID42797479
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone
SMILESCc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-4-8-22(9-5-19)18-29-25(16-23-12-15-34-27(23)29)26(31)28-13-14-30(21(3)17-28)35(32,33)24-10-6-20(2)7-11-24/h4-12,15-16,21H,13-14,17-18H2,1-3H3
InChIKeyUEURPSMVRDKWBE-UHFFFAOYSA-N
XLogP4.43
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 42797487
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679
2-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42797283
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-chloro-1-[2-methyl-4-[6-[(2-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 78481807
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
[(2R)-4-(6-but-3-enylfuro[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7249074
[4-[(4-methylphenyl)methyl]furo[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 42790712
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methanone
CID 42797496
6-benzylfuro[2,3-b]pyrrole-5-carboxylic acid
CID 23825260
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone (CID 42797479) is [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone is Cc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
The InChIKey is UEURPSMVRDKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-19-4-8-22(9-5-19)18-29-25(16-23-12-15-34-27(23)29)26(31)28-13-14-30(21(3)17-28)35(32,33)24-10-6-20(2)7-11-24/h4-12,15-16,21H,13-14,17-18H2,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone?
[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone has a molecular weight of 491.61 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrol-5-yl]methanone is sourced from PubChem (CID 42797479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).