[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C22H30N4O4S — CID 53006313

IUPAC[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)CC1
InChIInChI=1S/C22H30N4O4S/c1-17-21(16-19(23(17)2)22(27)25-10-6-7-11-25)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-20(18)30-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKeyDVBLMNDAEXEMMH-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.09
Rot. Bonds5

About [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53006313) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID53006313
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)CC1
InChIInChI=1S/C22H30N4O4S/c1-17-21(16-19(23(17)2)22(27)25-10-6-7-11-25)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-20(18)30-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKeyDVBLMNDAEXEMMH-UHFFFAOYSA-N
XLogP2.09
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-piperidin-1-ylmethanone
CID 53068718
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 91669754
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50837988
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91958754

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 53006313) is [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)CC1.
What is the InChIKey of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DVBLMNDAEXEMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-17-21(16-19(23(17)2)22(27)25-10-6-7-11-25)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-20(18)30-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3.
What are the key properties of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 446.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53006313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).