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

C21H27ClN4O3S — CID 20945079

IUPAC[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C21H27ClN4O3S/c1-15-19(21(27)25-8-3-4-9-25)20(16(2)23-15)30(28,29)26-12-10-24(11-13-26)18-7-5-6-17(22)14-18/h5-7,14,23H,3-4,8-13H2,1-2H3
InChIKeyWQOUXGXVHGEUES-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.03
Rot. Bonds4

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

[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20945079) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID20945079
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCC1
InChIInChI=1S/C21H27ClN4O3S/c1-15-19(21(27)25-8-3-4-9-25)20(16(2)23-15)30(28,29)26-12-10-24(11-13-26)18-7-5-6-17(22)14-18/h5-7,14,23H,3-4,8-13H2,1-2H3
InChIKeyWQOUXGXVHGEUES-UHFFFAOYSA-N
XLogP3.03
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 20945079) is [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is Cc1[nH]c(C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C(=O)N1CCCC1.
What is the InChIKey of [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WQOUXGXVHGEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-15-19(21(27)25-8-3-4-9-25)20(16(2)23-15)30(28,29)26-12-10-24(11-13-26)18-7-5-6-17(22)14-18/h5-7,14,23H,3-4,8-13H2,1-2H3.
What are the key properties of [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 450.99 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20945079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).