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

C22H28ClN5O3S2 — CID 11283614

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-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-/m1/s1
InChIKeyZJIKRVGFKZZERW-MSGBMKDASA-N
MW510.09 g/mol
LogP3.16
Rot. Bonds7

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

(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 11283614) 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-[[(3S)-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-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID11283614
Molecular FormulaC22H28ClN5O3S2
Molecular Weight510.09 g/mol
Exact Mass509.13
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-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-/m1/s1
InChIKeyZJIKRVGFKZZERW-MSGBMKDASA-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-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide with MolForge

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Related Compounds

(R,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)ethenesulfonamide
CID 11318187
(R,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)ethenesulfonamide
CID 11352421
5-(5-chlorothiophen-2-yl)-N-(((R)-1-(1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)thiophene-2-sulfonamide
CID 44443557
N-(5-chloro-2-pyridinyl)-1-(2-thienylsulfonyl)-4-piperidinecarboxamide
CID 2082265
(S,E)-2-(5-chlorothiophen-2-yl)-N-((1-(1-(pyridin-4-yl)piperidine-4-carbonyl)pyrrolidin-3-yl)methyl)ethenesulfonamide
CID 44443531
[2-(5-Chlorothiophen-2-yl)-4-(2-cyclopropylpyrimidin-5-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013304
[2-(5-Chlorothiophen-2-yl)-4-(5-methylpyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 118013342
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 134798935
5-chloro-N-{[1-(pyrimidin-2-yl)piperidin-4-yl]methyl}thiophene-2-carboxamide
CID 49687734
2-[1-(2-Methoxypyrimidin-4-YL)piperidin-4-YL]-N-[2-(thiophen-2-YL)ethyl]acetamide
CID 53189234
2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53189237
2-[1-[2-(ethylamino)pyrimidin-4-yl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 53189291

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-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-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 11283614) is (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-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-[[(3S)-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-[[(3S)-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-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is ZJIKRVGFKZZERW-MSGBMKDASA-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-/m1/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[[(3S)-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-[[(3S)-1-[1-(2-methylpyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 11283614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).