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

C27H29N3O5S — CID 42797487

IUPAC[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)c1
InChIInChI=1S/C27H29N3O5S/c1-19-7-9-24(10-8-19)36(32,33)30-13-12-28(17-20(30)2)26(31)25-16-22-11-14-35-27(22)29(25)18-21-5-4-6-23(15-21)34-3/h4-11,14-16,20H,12-13,17-18H2,1-3H3
InChIKeyKYUSKQDBPQBTCD-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.13
Rot. Bonds6

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

[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 42797487) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID42797487
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)c1
InChIInChI=1S/C27H29N3O5S/c1-19-7-9-24(10-8-19)36(32,33)30-13-12-28(17-20(30)2)26(31)25-16-22-11-14-35-27(22)29(25)18-21-5-4-6-23(15-21)34-3/h4-11,14-16,20H,12-13,17-18H2,1-3H3
InChIKeyKYUSKQDBPQBTCD-UHFFFAOYSA-N
XLogP4.13
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-(3-methoxyphenyl)-4-[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazine-1-carboxamide
CID 42797430
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
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
[2-methyl-4-[6-[(4-methylphenyl)methyl]furo[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46128679
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]methanone
CID 42797496
[(2R)-4-(6-but-3-enylfuro[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7249074

Frequently Asked Questions

What is the IUPAC name of [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 42797487) is [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is COc1cccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)C(C)C3)cc3ccoc32)c1.
What is the InChIKey of [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KYUSKQDBPQBTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-19-7-9-24(10-8-19)36(32,33)30-13-12-28(17-20(30)2)26(31)25-16-22-11-14-35-27(22)29(25)18-21-5-4-6-23(15-21)34-3/h4-11,14-16,20H,12-13,17-18H2,1-3H3.
What are the key properties of [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 507.61 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-methoxyphenyl)methyl]furo[2,3-b]pyrrol-5-yl]-[3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 42797487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).