N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide

C32H34N6O5S2 — CID 19611435

About N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide

N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide (PubChem CID 19611435) has the molecular formula C32H34N6O5S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide
• PubChem CID: 19611435
• Molecular Formula: C32H34N6O5S2
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.20
• IUPAC Name: N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide
• SMILES: CC(C)(C)c1csc(COc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccccc4)ccc3OCc3nn[nH]n3)c2)n1
• InChI: InChI=1S/C32H34N6O5S2/c1-32(2,3)28-21-44-30(34-28)20-42-24-11-7-10-23(18-24)31(39)33-26-17-22(14-15-27(26)43-19-29-35-37-38-36-29)9-8-16-45(40,41)25-12-5-4-6-13-25/h4-7,10-15,17-18,21H,8-9,16,19-20H2,1-3H3,(H,33,39)(H,35,36,37,38)
• InChIKey: TZTBIPIEMIXNJU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 149.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide?

The IUPAC name of N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide (CID 19611435) is N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide.

What is the SMILES notation for N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide?

The canonical SMILES for N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide is CC(C)(C)c1csc(COc2cccc(C(=O)Nc3cc(CCCS(=O)(=O)c4ccccc4)ccc3OCc3nn[nH]n3)c2)n1.

What is the InChIKey of N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide?

The InChIKey is TZTBIPIEMIXNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S2/c1-32(2,3)28-21-44-30(34-28)20-42-24-11-7-10-23(18-24)31(39)33-26-17-22(14-15-27(26)43-19-29-35-37-38-36-29)9-8-16-45(40,41)25-12-5-4-6-13-25/h4-7,10-15,17-18,21H,8-9,16,19-20H2,1-3H3,(H,33,39)(H,35,36,37,38).

What are the key properties of N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide?

N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide has a molecular weight of 646.80 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(benzenesulfonyl)propyl]-2-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide is sourced from PubChem (CID 19611435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).