4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C28H28ClN5O4S2 — CID 145405866

About 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 145405866) has the molecular formula C28H28ClN5O4S2 and a molecular weight of 598.15 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 145405866
• Molecular Formula: C28H28ClN5O4S2
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.13
• IUPAC Name: 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(/N=C3/CCN(Cc4ccccc4)C3)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C28H28ClN5O4S2/c1-37-23-9-8-21(27(14-23)38-2)17-34(28-30-19-31-39-28)40(35,36)24-10-11-26(25(29)15-24)32-22-12-13-33(18-22)16-20-6-4-3-5-7-20/h3-11,14-15,19H,12-13,16-18H2,1-2H3/b32-22-
• InChIKey: MXQPNZGUZIXPIZ-JDCMOKTRSA-N
• XLogP: 5.58
• TPSA: 97.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.15
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 145405866) is 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(/N=C3/CCN(Cc4ccccc4)C3)c(Cl)c2)c(OC)c1.

What is the InChIKey of 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is MXQPNZGUZIXPIZ-JDCMOKTRSA-N. The full InChI is InChI=1S/C28H28ClN5O4S2/c1-37-23-9-8-21(27(14-23)38-2)17-34(28-30-19-31-39-28)40(35,36)24-10-11-26(25(29)15-24)32-22-12-13-33(18-22)16-20-6-4-3-5-7-20/h3-11,14-15,19H,12-13,16-18H2,1-2H3/b32-22-.

What are the key properties of 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 598.15 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-benzylpyrrolidin-3-ylidene)amino]-3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145405866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).