[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone

C22H29FN4O5S — CID 24548101

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)cc1F
InChIInChI=1S/C22H29FN4O5S/c1-24-16-18(33(29,30)27-9-11-32-12-10-27)14-20(24)22(28)26-7-5-25(6-8-26)15-17-3-4-21(31-2)19(23)13-17/h3-4,13-14,16H,5-12,15H2,1-2H3
InChIKeyNAUHVRUFNWSSHN-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.15
Rot. Bonds6

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone (PubChem CID 24548101) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone
PubChem CID24548101
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)cc1F
InChIInChI=1S/C22H29FN4O5S/c1-24-16-18(33(29,30)27-9-11-32-12-10-27)14-20(24)22(28)26-7-5-25(6-8-26)15-17-3-4-21(31-2)19(23)13-17/h3-4,13-14,16H,5-12,15H2,1-2H3
InChIKeyNAUHVRUFNWSSHN-UHFFFAOYSA-N
XLogP1.15
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519058
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperazine
CID 112823037
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572627
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86876286
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
(2-fluoro-4-methoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 32966118
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone (CID 24548101) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone is COc1ccc(CN2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)cn3C)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone?
The InChIKey is NAUHVRUFNWSSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-24-16-18(33(29,30)27-9-11-32-12-10-27)14-20(24)22(28)26-7-5-25(6-8-26)15-17-3-4-21(31-2)19(23)13-17/h3-4,13-14,16H,5-12,15H2,1-2H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone has a molecular weight of 480.56 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1-methyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)methanone is sourced from PubChem (CID 24548101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).