1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C22H29N3O4S — CID 24616425

IUPAC1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-13-14(2)16(4)21(17(5)15(13)3)30(28,29)25-9-7-24(8-10-25)22(27)20-11-19(12-23-20)18(6)26/h11-12,23H,7-10H2,1-6H3
InChIKeyRPSRBPOEOTUJAZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.91
Rot. Bonds4

About 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 24616425) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID24616425
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1
InChIInChI=1S/C22H29N3O4S/c1-13-14(2)16(4)21(17(5)15(13)3)30(28,29)25-9-7-24(8-10-25)22(27)20-11-19(12-23-20)18(6)26/h11-12,23H,7-10H2,1-6H3
InChIKeyRPSRBPOEOTUJAZ-UHFFFAOYSA-N
XLogP2.91
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 24616425) is 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)c1.
What is the InChIKey of 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is RPSRBPOEOTUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-13-14(2)16(4)21(17(5)15(13)3)30(28,29)25-9-7-24(8-10-25)22(27)20-11-19(12-23-20)18(6)26/h11-12,23H,7-10H2,1-6H3.
What are the key properties of 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 431.56 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 24616425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).