(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

C22H28ClN5O3S2 — CID 11318187

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESCc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1
InChIInChI=1S/C22H28ClN5O3S2/c1-16-24-9-4-21(26-16)27-11-6-18(7-12-27)22(29)28-10-5-17(15-28)14-25-33(30,31)13-8-19-2-3-20(23)32-19/h2-4,8-9,13,17-18,25H,5-7,10-12,14-15H2,1H3/b13-8+/t17-/m0/s1
InChIKeyZJIKRVGFKZZERW-YJJOXIQCSA-N
MW510.09 g/mol
LogP3.16
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 11318187) has the molecular formula C22H28ClN5O3S2 and a molecular weight of 510.09 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID11318187
Molecular FormulaC22H28ClN5O3S2
Molecular Weight510.09 g/mol
Exact Mass509.13
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESCc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1
InChIInChI=1S/C22H28ClN5O3S2/c1-16-24-9-4-21(26-16)27-11-6-18(7-12-27)22(29)28-10-5-17(15-28)14-25-33(30,31)13-8-19-2-3-20(23)32-19/h2-4,8-9,13,17-18,25H,5-7,10-12,14-15H2,1H3/b13-8+/t17-/m0/s1
InChIKeyZJIKRVGFKZZERW-YJJOXIQCSA-N
XLogP3.16
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.09
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 11318187) is (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is Cc1nccc(N2CCC(C(=O)N3CC[C@@H](CNS(=O)(=O)/C=C/c4ccc(Cl)s4)C3)CC2)n1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is ZJIKRVGFKZZERW-YJJOXIQCSA-N. The full InChI is InChI=1S/C22H28ClN5O3S2/c1-16-24-9-4-21(26-16)27-11-6-18(7-12-27)22(29)28-10-5-17(15-28)14-25-33(30,31)13-8-19-2-3-20(23)32-19/h2-4,8-9,13,17-18,25H,5-7,10-12,14-15H2,1H3/b13-8+/t17-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 510.09 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[[(3R)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 11318187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).