5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline

C26H27N5O4S2 — CID 98312673

About 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline

5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline (PubChem CID 98312673) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline.

Molecular Properties

• Compound Name: 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
• PubChem CID: 98312673
• Molecular Formula: C26H27N5O4S2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.15
• IUPAC Name: 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
• SMILES: Cc1nc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])c(N[C@@H](C)c5ccccc5)c4)CC3)ccc2s1
• InChI: InChI=1S/C26H27N5O4S2/c1-18(20-6-4-3-5-7-20)27-23-16-21(8-10-25(23)31(32)33)29-12-14-30(15-13-29)37(34,35)22-9-11-26-24(17-22)28-19(2)36-26/h3-11,16-18,27H,12-15H2,1-2H3/t18-/m0/s1
• InChIKey: YDLVCCOAJUWQPM-SFHVURJKSA-N
• XLogP: 5.20
• TPSA: 108.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?

The IUPAC name of 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline (CID 98312673) is 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline.

What is the SMILES notation for 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?

The canonical SMILES for 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline is Cc1nc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])c(N[C@@H](C)c5ccccc5)c4)CC3)ccc2s1.

What is the InChIKey of 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?

The InChIKey is YDLVCCOAJUWQPM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-18(20-6-4-3-5-7-20)27-23-16-21(8-10-25(23)31(32)33)29-12-14-30(15-13-29)37(34,35)22-9-11-26-24(17-22)28-19(2)36-26/h3-11,16-18,27H,12-15H2,1-2H3/t18-/m0/s1.

What are the key properties of 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?

5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline has a molecular weight of 537.67 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline is sourced from PubChem (CID 98312673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).