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

C30H30BrN5O5S2 — CID 99654968

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

(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (PubChem CID 99654968) has the molecular formula C30H30BrN5O5S2 and a molecular weight of 684.64 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
• PubChem CID: 99654968
• Molecular Formula: C30H30BrN5O5S2
• Molecular Weight: 684.64 g/mol
• Exact Mass: 683.09
• IUPAC Name: (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
• SMILES: Cc1cc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C30H30BrN5O5S2/c1-22-19-24(23(2)36(22)26-15-13-25(31)14-16-26)20-32-33-30(37)29-21-34(42(38,39)27-9-5-3-6-10-27)17-18-35(29)43(40,41)28-11-7-4-8-12-28/h3-16,19-20,29H,17-18,21H2,1-2H3,(H,33,37)/b32-20-/t29-/m1/s1
• InChIKey: BWXHLDNGGPATLL-IFWJHDFLSA-N
• XLogP: 4.07
• TPSA: 121.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	4.07
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 (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide?

The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide (CID 99654968) is (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide.

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

The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is Cc1cc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(C)n1-c1ccc(Br)cc1.

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

The InChIKey is BWXHLDNGGPATLL-IFWJHDFLSA-N. The full InChI is InChI=1S/C30H30BrN5O5S2/c1-22-19-24(23(2)36(22)26-15-13-25(31)14-16-26)20-32-33-30(37)29-21-34(42(38,39)27-9-5-3-6-10-27)17-18-35(29)43(40,41)28-11-7-4-8-12-28/h3-16,19-20,29H,17-18,21H2,1-2H3,(H,33,37)/b32-20-/t29-/m1/s1.

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

(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide has a molecular weight of 684.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 99654968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).