(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide

C32H35N5O5S2 — CID 98058763

About (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide

(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (PubChem CID 98058763) has the molecular formula C32H35N5O5S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
• PubChem CID: 98058763
• Molecular Formula: C32H35N5O5S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.21
• IUPAC Name: (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
• SMILES: Cc1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)c2C)c(C)c1
• InChI: InChI=1S/C32H35N5O5S2/c1-23-15-16-30(24(2)19-23)37-25(3)20-27(26(37)4)21-33-34-32(38)31-22-35(43(39,40)28-11-7-5-8-12-28)17-18-36(31)44(41,42)29-13-9-6-10-14-29/h5-16,19-21,31H,17-18,22H2,1-4H3,(H,34,38)/b33-21-/t31-/m0/s1
• InChIKey: XDDMKAGMDJPYII-DTNLCIQKSA-N
• XLogP: 3.93
• TPSA: 121.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?

The IUPAC name of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (CID 98058763) is (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?

The canonical SMILES for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is Cc1ccc(-n2c(C)cc(/C=N\NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)CCN3S(=O)(=O)c3ccccc3)c2C)c(C)c1.

What is the InChIKey of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?

The InChIKey is XDDMKAGMDJPYII-DTNLCIQKSA-N. The full InChI is InChI=1S/C32H35N5O5S2/c1-23-15-16-30(24(2)19-23)37-25(3)20-27(26(37)4)21-33-34-32(38)31-22-35(43(39,40)28-11-7-5-8-12-28)17-18-36(31)44(41,42)29-13-9-6-10-14-29/h5-16,19-21,31H,17-18,22H2,1-4H3,(H,34,38)/b33-21-/t31-/m0/s1.

What are the key properties of (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?

(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide has a molecular weight of 633.80 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 98058763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).