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

C32H33ClN6O5S2 — CID 19611335

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

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide (PubChem CID 19611335) has the molecular formula C32H33ClN6O5S2 and a molecular weight of 681.24 g/mol. Its IUPAC name is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide
• PubChem CID: 19611335
• Molecular Formula: C32H33ClN6O5S2
• Molecular Weight: 681.24 g/mol
• Exact Mass: 680.16
• IUPAC Name: N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide
• SMILES: CC(C)Cc1csc(COc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3OCc3nn[nH]n3)c2)n1
• InChI: InChI=1S/C32H33ClN6O5S2/c1-21(2)15-25-20-45-31(34-25)19-43-26-7-3-6-23(17-26)32(40)35-28-16-22(8-13-29(28)44-18-30-36-38-39-37-30)5-4-14-46(41,42)27-11-9-24(33)10-12-27/h3,6-13,16-17,20-21H,4-5,14-15,18-19H2,1-2H3,(H,35,40)(H,36,37,38,39)
• InChIKey: CKJAAPKTFXAGSQ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.24
LogP ≤ 5	6.32
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-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide?

The IUPAC name of N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide (CID 19611335) is N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide.

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

The canonical SMILES for N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide is CC(C)Cc1csc(COc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccc(Cl)cc4)ccc3OCc3nn[nH]n3)c2)n1.

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

The InChIKey is CKJAAPKTFXAGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O5S2/c1-21(2)15-25-20-45-31(34-25)19-43-26-7-3-6-23(17-26)32(40)35-28-16-22(8-13-29(28)44-18-30-36-38-39-37-30)5-4-14-46(41,42)27-11-9-24(33)10-12-27/h3,6-13,16-17,20-21H,4-5,14-15,18-19H2,1-2H3,(H,35,40)(H,36,37,38,39).

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

N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide has a molecular weight of 681.24 g/mol, XLogP of 6.32, 15 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-[[4-(2-methylpropyl)-1,3-thiazol-2-yl]methoxy]benzamide is sourced from PubChem (CID 19611335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).