N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C42H46N6O6S — CID 5174042

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 5174042) has the molecular formula C42H46N6O6S and a molecular weight of 762.93 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 5174042
• Molecular Formula: C42H46N6O6S
• Molecular Weight: 762.93 g/mol
• Exact Mass: 762.32
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CN4CCN(c5ncccn5)CC4)CC(c4ccc(CO)cc4)O3)cc2)cc1
• InChI: InChI=1S/C42H46N6O6S/c1-30-8-18-37(19-9-30)55(51,52)46-38(26-31-6-3-2-4-7-31)40(50)45-35-16-14-34(15-17-35)41-53-36(27-39(54-41)33-12-10-32(29-49)11-13-33)28-47-22-24-48(25-23-47)42-43-20-5-21-44-42/h2-21,36,38-39,41,46,49H,22-29H2,1H3,(H,45,50)
• InChIKey: UGNQSGACLBFULX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	5.17
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-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 5174042) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(C3OC(CN4CCN(c5ncccn5)CC4)CC(c4ccc(CO)cc4)O3)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is UGNQSGACLBFULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6S/c1-30-8-18-37(19-9-30)55(51,52)46-38(26-31-6-3-2-4-7-31)40(50)45-35-16-14-34(15-17-35)41-53-36(27-39(54-41)33-12-10-32(29-49)11-13-33)28-47-22-24-48(25-23-47)42-43-20-5-21-44-42/h2-21,36,38-39,41,46,49H,22-29H2,1H3,(H,45,50).

What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 762.93 g/mol, XLogP of 5.17, 13 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-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 5174042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).