N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide

C32H29N5O5S — CID 3522759

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 3522759) has the molecular formula C32H29N5O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 3522759
• Molecular Formula: C32H29N5O5S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C32H29N5O5S/c38-19-21-6-8-22(9-7-21)29-18-28(20-43-32-34-35-36-37(32)26-14-16-27(39)17-15-26)41-31(42-29)24-10-12-25(13-11-24)33-30(40)23-4-2-1-3-5-23/h1-17,28-29,31,38-39H,18-20H2,(H,33,40)
• InChIKey: QJTBSGROXKQFET-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 3522759) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide.

What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is O=C(Nc1ccc(C2OC(CSc3nnnn3-c3ccc(O)cc3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1.

What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?

The InChIKey is QJTBSGROXKQFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O5S/c38-19-21-6-8-22(9-7-21)29-18-28(20-43-32-34-35-36-37(32)26-14-16-27(39)17-15-26)41-31(42-29)24-10-12-25(13-11-24)33-30(40)23-4-2-1-3-5-23/h1-17,28-29,31,38-39H,18-20H2,(H,33,40).

What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide?

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 595.68 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 3522759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).