[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone

C22H30N4O4S — CID 20945069

IUPAC[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30N4O4S/c1-16-20(22(27)25-10-6-7-11-25)21(17(2)23-16)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-19(18)30-3/h4-5,8-9,23H,6-7,10-15H2,1-3H3
InChIKeySZUKDDNXIXHUBG-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.39
Rot. Bonds5

About [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone

[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20945069) 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-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID20945069
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H30N4O4S/c1-16-20(22(27)25-10-6-7-11-25)21(17(2)23-16)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-19(18)30-3/h4-5,8-9,23H,6-7,10-15H2,1-3H3
InChIKeySZUKDDNXIXHUBG-UHFFFAOYSA-N
XLogP2.39
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 20945069) is [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is COc1ccccc1N1CCN(S(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)CC1.
What is the InChIKey of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SZUKDDNXIXHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16-20(22(27)25-10-6-7-11-25)21(17(2)23-16)31(28,29)26-14-12-24(13-15-26)18-8-4-5-9-19(18)30-3/h4-5,8-9,23H,6-7,10-15H2,1-3H3.
What are the key properties of [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 446.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20945069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).