N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide

C27H34N4O4S — CID 1060876

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide (PubChem CID 1060876) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide
• PubChem CID: 1060876
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)/C=C/c2ccccc2)cc1
• InChI: InChI=1S/C27H34N4O4S/c1-20(2)30(36(33,34)17-16-21-10-8-7-9-11-21)19-26(32)28-25-18-24(27(3,4)5)29-31(25)22-12-14-23(35-6)15-13-22/h7-18,20H,19H2,1-6H3,(H,28,32)/b17-16+
• InChIKey: MSDAPMNNDKOSOT-WUKNDPDISA-N
• XLogP: 4.83
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide (CID 1060876) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C(C)C)S(=O)(=O)/C=C/c2ccccc2)cc1.

What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide?

The InChIKey is MSDAPMNNDKOSOT-WUKNDPDISA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-20(2)30(36(33,34)17-16-21-10-8-7-9-11-21)19-26(32)28-25-18-24(27(3,4)5)29-31(25)22-12-14-23(35-6)15-13-22/h7-18,20H,19H2,1-6H3,(H,28,32)/b17-16+.

What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide?

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide has a molecular weight of 510.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 1060876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).