6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen

C23H29ClN4O4S — CID 162008941

About 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen

6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen (PubChem CID 162008941) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen
• PubChem CID: 162008941
• Molecular Formula: C23H29ClN4O4S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.16
• IUPAC Name: 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen
• SMILES: C/C(O)=C/C(N)=NS(=O)(=O)c1ccc(N2CCCC2=O)cc1.Clc1ccc2c(c1)CCCN2.[H][H]
• InChI: InChI=1S/C14H17N3O4S.C9H10ClN.H2/c1-10(18)9-13(15)16-22(20,21)12-6-4-11(5-7-12)17-8-2-3-14(17)19;10-8-3-4-9-7(6-8)2-1-5-11-9;/h4-7,9,18H,2-3,8H2,1H3,(H2,15,16);3-4,6,11H,1-2,5H2;1H/b10-9-
• InChIKey: YTFAJUACZGCCHU-XXAVUKJNSA-N
• XLogP: 4.27
• TPSA: 125.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen?

The IUPAC name of 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen (CID 162008941) is 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen.

What is the SMILES notation for 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen?

The canonical SMILES for 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen is C/C(O)=C/C(N)=NS(=O)(=O)c1ccc(N2CCCC2=O)cc1.Clc1ccc2c(c1)CCCN2.[H][H].

What is the InChIKey of 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen?

The InChIKey is YTFAJUACZGCCHU-XXAVUKJNSA-N. The full InChI is InChI=1S/C14H17N3O4S.C9H10ClN.H2/c1-10(18)9-13(15)16-22(20,21)12-6-4-11(5-7-12)17-8-2-3-14(17)19;10-8-3-4-9-7(6-8)2-1-5-11-9;/h4-7,9,18H,2-3,8H2,1H3,(H2,15,16);3-4,6,11H,1-2,5H2;1H/b10-9-;;.

What are the key properties of 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen?

6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen has a molecular weight of 493.03 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1,2,3,4-tetrahydroquinoline;(Z)-3-hydroxy-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylbut-2-enimidamide;molecular hydrogen is sourced from PubChem (CID 162008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).