(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

C22H27BrN4O3S2 — CID 11455486

IUPAC(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1
InChIInChI=1S/C22H27BrN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+
InChIKeyYEBAGUYJYNTFNJ-RIYZIHGNSA-N
MW539.52 g/mol
LogP3.56
Rot. Bonds7

About (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 11455486) has the molecular formula C22H27BrN4O3S2 and a molecular weight of 539.52 g/mol. Its IUPAC name is (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID11455486
Molecular FormulaC22H27BrN4O3S2
Molecular Weight539.52 g/mol
Exact Mass538.07
IUPAC Name(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1
InChIInChI=1S/C22H27BrN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+
InChIKeyYEBAGUYJYNTFNJ-RIYZIHGNSA-N
XLogP3.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 11455486) is (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is O=C(C1CCN(c2ccncc2)CC1)N1CCC(CNS(=O)(=O)/C=C/c2ccc(Br)s2)C1.
What is the InChIKey of (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is YEBAGUYJYNTFNJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H27BrN4O3S2/c23-21-2-1-20(31-21)8-14-32(29,30)25-15-17-5-11-27(16-17)22(28)18-6-12-26(13-7-18)19-3-9-24-10-4-19/h1-4,8-10,14,17-18,25H,5-7,11-13,15-16H2/b14-8+.
What are the key properties of (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
(E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 539.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromothiophen-2-yl)-N-[[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 11455486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).