N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C43H44N4O6S — CID 6703505

About N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6703505) has the molecular formula C43H44N4O6S and a molecular weight of 744.91 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6703505
• Molecular Formula: C43H44N4O6S
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.30
• IUPAC Name: N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: O=c1[nH]c2ccccc2n1C1CCN(C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4cccc(CNS(=O)(=O)c5ccccc5)c4)cc3)O2)CC1
• InChI: InChI=1S/C43H44N4O6S/c48-29-30-13-15-33(16-14-30)41-26-37(28-46-23-21-36(22-24-46)47-40-12-5-4-11-39(40)45-43(47)49)52-42(53-41)34-19-17-32(18-20-34)35-8-6-7-31(25-35)27-44-54(50,51)38-9-2-1-3-10-38/h1-20,25,36-37,41-42,44,48H,21-24,26-29H2,(H,45,49)/t37-,41+,42+/m1/s1
• InChIKey: NKUCDOSFPFTTMZ-XUNZALAPSA-N
• XLogP: 6.85
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6703505) is N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is O=c1[nH]c2ccccc2n1C1CCN(C[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4cccc(CNS(=O)(=O)c5ccccc5)c4)cc3)O2)CC1.

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

The InChIKey is NKUCDOSFPFTTMZ-XUNZALAPSA-N. The full InChI is InChI=1S/C43H44N4O6S/c48-29-30-13-15-33(16-14-30)41-26-37(28-46-23-21-36(22-24-46)47-40-12-5-4-11-39(40)45-43(47)49)52-42(53-41)34-19-17-32(18-20-34)35-8-6-7-31(25-35)27-44-54(50,51)38-9-2-1-3-10-38/h1-20,25,36-37,41-42,44,48H,21-24,26-29H2,(H,45,49)/t37-,41+,42+/m1/s1.

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

N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 744.91 g/mol, XLogP of 6.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6703505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).