(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H22N4O5S — CID 86266931

IUPAC(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4cnn(C)c4)CC3)oc12
InChIInChI=1S/C19H22N4O5S/c1-21-13-15(12-20-21)29(25,26)23-8-4-7-22(9-10-23)19(24)17-11-14-5-3-6-16(27-2)18(14)28-17/h3,5-6,11-13H,4,7-10H2,1-2H3
InChIKeyRRZTUMKYORBBIE-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.71
Rot. Bonds4

About (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 86266931) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID86266931
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4cnn(C)c4)CC3)oc12
InChIInChI=1S/C19H22N4O5S/c1-21-13-15(12-20-21)29(25,26)23-8-4-7-22(9-10-23)19(24)17-11-14-5-3-6-16(27-2)18(14)28-17/h3,5-6,11-13H,4,7-10H2,1-2H3
InChIKeyRRZTUMKYORBBIE-UHFFFAOYSA-N
XLogP1.71
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78868151
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78867327
(3-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55905760
(7-methoxy-1-benzofuran-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343430
(2,3-dichlorophenyl)-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 78892364
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
(7-methoxy-1-benzofuran-2-yl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533621
(7-methoxy-1-benzofuran-2-yl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332265
(7-methoxy-1-benzofuran-2-yl)-(3-pyrrolidin-1-ylazetidin-1-yl)methanone
CID 134160907
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
[4-(2-fluorophenyl)piperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 6472790

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 86266931) is (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is COc1cccc2cc(C(=O)N3CCCN(S(=O)(=O)c4cnn(C)c4)CC3)oc12.
What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is RRZTUMKYORBBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-21-13-15(12-20-21)29(25,26)23-8-4-7-22(9-10-23)19(24)17-11-14-5-3-6-16(27-2)18(14)28-17/h3,5-6,11-13H,4,7-10H2,1-2H3.
What are the key properties of (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
(7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 418.48 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-benzofuran-2-yl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86266931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).