3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

C21H18ClN7O3S — CID 146788195

About 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 146788195) has the molecular formula C21H18ClN7O3S and a molecular weight of 483.94 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
• PubChem CID: 146788195
• Molecular Formula: C21H18ClN7O3S
• Molecular Weight: 483.94 g/mol
• Exact Mass: 483.09
• IUPAC Name: 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
• SMILES: C[C@H](NC(=O)c1cc(Cl)cc(NS(=O)(=O)c2ccccc2)c1)c1ncnn1-c1ncccn1
• InChI: InChI=1S/C21H18ClN7O3S/c1-14(19-25-13-26-29(19)21-23-8-5-9-24-21)27-20(30)15-10-16(22)12-17(11-15)28-33(31,32)18-6-3-2-4-7-18/h2-14,28H,1H3,(H,27,30)/t14-/m0/s1
• InChIKey: RVHKIQGUAHWALF-AWEZNQCLSA-N
• XLogP: 3.00
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.94
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?

The IUPAC name of 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 146788195) is 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

What is the SMILES notation for 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?

The canonical SMILES for 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is C[C@H](NC(=O)c1cc(Cl)cc(NS(=O)(=O)c2ccccc2)c1)c1ncnn1-c1ncccn1.

What is the InChIKey of 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?

The InChIKey is RVHKIQGUAHWALF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClN7O3S/c1-14(19-25-13-26-29(19)21-23-8-5-9-24-21)27-20(30)15-10-16(22)12-17(11-15)28-33(31,32)18-6-3-2-4-7-18/h2-14,28H,1H3,(H,27,30)/t14-/m0/s1.

What are the key properties of 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?

3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 483.94 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 146788195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).