N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C27H32N6O4S — CID 46886166

About N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886166) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• PubChem CID: 46886166
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• SMILES: C[C@H](Nc1nccc(N(CC2CCN(S(N)(=O)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1
• InChI: InChI=1S/C27H32N6O4S/c1-19(21-5-3-2-4-6-21)30-27-29-13-9-25(31-27)33(18-20-10-14-32(15-11-20)38(28,35)36)26(34)23-7-8-24-22(17-23)12-16-37-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H2,28,35,36)(H,29,30,31)/t19-/m0/s1
• InChIKey: CEWICTKNFVBXEN-IBGZPJMESA-N
• XLogP: 3.15
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The IUPAC name of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886166) is N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

What is the SMILES notation for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The canonical SMILES for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide is C[C@H](Nc1nccc(N(CC2CCN(S(N)(=O)=O)CC2)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1.

What is the InChIKey of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

The InChIKey is CEWICTKNFVBXEN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-19(21-5-3-2-4-6-21)30-27-29-13-9-25(31-27)33(18-20-10-14-32(15-11-20)38(28,35)36)26(34)23-7-8-24-22(17-23)12-16-37-24/h2-9,13,17,19-20H,10-12,14-16,18H2,1H3,(H2,28,35,36)(H,29,30,31)/t19-/m0/s1.

What are the key properties of N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide?

N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).