(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone

C20H26N4O3S — CID 6625570

IUPAC(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H26N4O3S/c1-21-16-18(28(26,27)24-9-5-6-10-24)15-19(21)20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3
InChIKeyBAFHYGNNZZOSFU-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.77
Rot. Bonds4

About (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone

(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 6625570) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID6625570
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H26N4O3S/c1-21-16-18(28(26,27)24-9-5-6-10-24)15-19(21)20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3
InChIKeyBAFHYGNNZZOSFU-UHFFFAOYSA-N
XLogP1.77
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone (CID 6625570) is (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone is Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is BAFHYGNNZZOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-21-16-18(28(26,27)24-9-5-6-10-24)15-19(21)20(25)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-4,7-8,15-16H,5-6,9-14H2,1H3.
What are the key properties of (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone?
(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 402.52 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 6625570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).