(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide

C25H28ClN5O3S2 — CID 58215296

About (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide

(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide (PubChem CID 58215296) has the molecular formula C25H28ClN5O3S2 and a molecular weight of 546.12 g/mol. Its IUPAC name is (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
• PubChem CID: 58215296
• Molecular Formula: C25H28ClN5O3S2
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.13
• IUPAC Name: (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide
• SMILES: C[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1)N1CCCc2cc(Cl)ccc21
• InChI: InChI=1S/C25H28ClN5O3S2/c1-17(31-12-2-3-18-15-19(26)4-9-23(18)31)24(32)28-20-10-13-30(16-20)21-5-7-22(8-6-21)36(33,34)29-25-27-11-14-35-25/h4-9,11,14-15,17,20H,2-3,10,12-13,16H2,1H3,(H,27,29)(H,28,32)/t17-,20+/m1/s1
• InChIKey: JVIIZSWVJAAZQB-XLIONFOSSA-N
• XLogP: 4.13
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?

The IUPAC name of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide (CID 58215296) is (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide.

What is the SMILES notation for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?

The canonical SMILES for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide is C[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1)N1CCCc2cc(Cl)ccc21.

What is the InChIKey of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?

The InChIKey is JVIIZSWVJAAZQB-XLIONFOSSA-N. The full InChI is InChI=1S/C25H28ClN5O3S2/c1-17(31-12-2-3-18-15-19(26)4-9-23(18)31)24(32)28-20-10-13-30(16-20)21-5-7-22(8-6-21)36(33,34)29-25-27-11-14-35-25/h4-9,11,14-15,17,20H,2-3,10,12-13,16H2,1H3,(H,27,29)(H,28,32)/t17-,20+/m1/s1.

What are the key properties of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide?

(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide has a molecular weight of 546.12 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 58215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).