N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C34H31Cl2N3O5S — CID 6700865

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

N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6700865) has the molecular formula C34H31Cl2N3O5S and a molecular weight of 664.61 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6700865
• Molecular Formula: C34H31Cl2N3O5S
• Molecular Weight: 664.61 g/mol
• Exact Mass: 663.14
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1cccc(-c2ccc([C@H]3O[C@@H](Cn4cnc(Cl)c4Cl)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1
• InChI: InChI=1S/C34H31Cl2N3O5S/c35-32-33(36)39(22-37-32)20-29-18-31(26-11-9-23(21-40)10-12-26)44-34(43-29)27-15-13-25(14-16-27)28-6-4-5-24(17-28)19-38-45(41,42)30-7-2-1-3-8-30/h1-17,22,29,31,34,38,40H,18-21H2/t29-,31+,34+/m1/s1
• InChIKey: DMMGBQZJTZCBJD-LCWGXVBVSA-N
• XLogP: 7.07
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6700865) is N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1cccc(-c2ccc([C@H]3O[C@@H](Cn4cnc(Cl)c4Cl)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1.

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

The InChIKey is DMMGBQZJTZCBJD-LCWGXVBVSA-N. The full InChI is InChI=1S/C34H31Cl2N3O5S/c35-32-33(36)39(22-37-32)20-29-18-31(26-11-9-23(21-40)10-12-26)44-34(43-29)27-15-13-25(14-16-27)28-6-4-5-24(17-28)19-38-45(41,42)30-7-2-1-3-8-30/h1-17,22,29,31,34,38,40H,18-21H2/t29-,31+,34+/m1/s1.

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

N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 664.61 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6700865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).