N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide

C34H33ClN6O4S2 — CID 19611592

About N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide (PubChem CID 19611592) has the molecular formula C34H33ClN6O4S2 and a molecular weight of 689.26 g/mol. Its IUPAC name is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide
• PubChem CID: 19611592
• Molecular Formula: C34H33ClN6O4S2
• Molecular Weight: 689.26 g/mol
• Exact Mass: 688.17
• IUPAC Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide
• SMILES: O=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1nn[nH]n1)c1cccc(/C=C/c2nc(C3CCCC3)cs2)c1
• InChI: InChI=1S/C34H33ClN6O4S2/c35-27-12-14-28(15-13-27)47(43,44)18-4-6-24-10-16-31(45-21-32-38-40-41-39-32)29(20-24)37-34(42)26-9-3-5-23(19-26)11-17-33-36-30(22-46-33)25-7-1-2-8-25/h3,5,9-17,19-20,22,25H,1-2,4,6-8,18,21H2,(H,37,42)(H,38,39,40,41)/b17-11+
• InChIKey: GQSQEONQWYNLOJ-GZTJUZNOSA-N
• XLogP: 7.38
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.26
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide?

The IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide (CID 19611592) is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide.

What is the SMILES notation for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide?

The canonical SMILES for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide is O=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1nn[nH]n1)c1cccc(/C=C/c2nc(C3CCCC3)cs2)c1.

What is the InChIKey of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide?

The InChIKey is GQSQEONQWYNLOJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C34H33ClN6O4S2/c35-27-12-14-28(15-13-27)47(43,44)18-4-6-24-10-16-31(45-21-32-38-40-41-39-32)29(20-24)37-34(42)26-9-3-5-23(19-26)11-17-33-36-30(22-46-33)25-7-1-2-8-25/h3,5,9-17,19-20,22,25H,1-2,4,6-8,18,21H2,(H,37,42)(H,38,39,40,41)/b17-11+.

What are the key properties of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide?

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide has a molecular weight of 689.26 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(E)-2-(4-cyclopentyl-1,3-thiazol-2-yl)ethenyl]benzamide is sourced from PubChem (CID 19611592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).