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

C33H33ClN6O5S2 — CID 70103999

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

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide (PubChem CID 70103999) has the molecular formula C33H33ClN6O5S2 and a molecular weight of 693.25 g/mol. Its IUPAC name is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide
• PubChem CID: 70103999
• Molecular Formula: C33H33ClN6O5S2
• Molecular Weight: 693.25 g/mol
• Exact Mass: 692.16
• IUPAC Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide
• SMILES: O=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1nn[nH]n1)c1cccc(C(Oc2nccs2)C2CCCC2)c1
• InChI: InChI=1S/C33H33ClN6O5S2/c34-26-11-13-27(14-12-26)47(42,43)18-4-5-22-10-15-29(44-21-30-37-39-40-38-30)28(19-22)36-32(41)25-9-3-8-24(20-25)31(23-6-1-2-7-23)45-33-35-16-17-46-33/h3,8-17,19-20,23,31H,1-2,4-7,18,21H2,(H,36,41)(H,37,38,39,40)
• InChIKey: QBIUQBWDMGUKQJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.25
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide (CID 70103999) is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide.

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

The canonical SMILES for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide is O=C(Nc1cc(CCCS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1nn[nH]n1)c1cccc(C(Oc2nccs2)C2CCCC2)c1.

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

The InChIKey is QBIUQBWDMGUKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O5S2/c34-26-11-13-27(14-12-26)47(42,43)18-4-5-22-10-15-29(44-21-30-37-39-40-38-30)28(19-22)36-32(41)25-9-3-8-24(20-25)31(23-6-1-2-7-23)45-33-35-16-17-46-33/h3,8-17,19-20,23,31H,1-2,4-7,18,21H2,(H,36,41)(H,37,38,39,40).

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

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide has a molecular weight of 693.25 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-[cyclopentyl(1,3-thiazol-2-yloxy)methyl]benzamide is sourced from PubChem (CID 70103999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).