N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C32H31N5O5S2 — CID 4277562

About N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 4277562) has the molecular formula C32H31N5O5S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 4277562
• Molecular Formula: C32H31N5O5S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.18
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
• SMILES: CC1C(CSc2nnnn2-c2ccccc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C32H31N5O5S2/c1-22-29(21-43-32-33-35-36-37(32)27-11-4-2-5-12-27)41-31(42-30(22)24-17-15-23(20-38)16-18-24)25-9-8-10-26(19-25)34-44(39,40)28-13-6-3-7-14-28/h2-19,22,29-31,34,38H,20-21H2,1H3
• InChIKey: DSFXZEVXFMHFRQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 4277562) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is CC1C(CSc2nnnn2-c2ccccc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is DSFXZEVXFMHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S2/c1-22-29(21-43-32-33-35-36-37(32)27-11-4-2-5-12-27)41-31(42-30(22)24-17-15-23(20-38)16-18-24)25-9-8-10-26(19-25)34-44(39,40)28-13-6-3-7-14-28/h2-19,22,29-31,34,38H,20-21H2,1H3.

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

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 629.76 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4277562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).