5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide

C47H59N7O9S2 — CID 158305964

About 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide

5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 158305964) has the molecular formula C47H59N7O9S2 and a molecular weight of 930.16 g/mol. Its IUPAC name is 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
• PubChem CID: 158305964
• Molecular Formula: C47H59N7O9S2
• Molecular Weight: 930.16 g/mol
• Exact Mass: 929.38
• IUPAC Name: 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(C)N3CCC3)n(C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(C)O)n(C)n2)cc1
• InChI: InChI=1S/C25H32N4O4S.C22H27N3O5S/c1-19(28-14-5-15-28)24-16-25(26-27(24)2)34(30,31)29(17-20-6-10-22(32-3)11-7-20)18-21-8-12-23(33-4)13-9-21;1-16(26)21-13-22(23-24(21)2)31(27,28)25(14-17-5-9-19(29-3)10-6-17)15-18-7-11-20(30-4)12-8-18/h6-13,16,19H,5,14-15,17-18H2,1-4H3;5-13,16,26H,14-15H2,1-4H3
• InChIKey: GNBUUNSZMLPOTM-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 170.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.16
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?

The IUPAC name of 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide (CID 158305964) is 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide.

What is the SMILES notation for 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?

The canonical SMILES for 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(C)N3CCC3)n(C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(C(C)O)n(C)n2)cc1.

What is the InChIKey of 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?

The InChIKey is GNBUUNSZMLPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.C22H27N3O5S/c1-19(28-14-5-15-28)24-16-25(26-27(24)2)34(30,31)29(17-20-6-10-22(32-3)11-7-20)18-21-8-12-23(33-4)13-9-21;1-16(26)21-13-22(23-24(21)2)31(27,28)25(14-17-5-9-19(29-3)10-6-17)15-18-7-11-20(30-4)12-8-18/h6-13,16,19H,5,14-15,17-18H2,1-4H3;5-13,16,26H,14-15H2,1-4H3.

What are the key properties of 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide?

5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 930.16 g/mol, XLogP of 6.48, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(azetidin-1-yl)ethyl]-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide;5-(1-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 158305964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).