3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid

C25H27ClN2O5S2 — CID 170963564

About 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid

3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid (PubChem CID 170963564) has the molecular formula C25H27ClN2O5S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid
• PubChem CID: 170963564
• Molecular Formula: C25H27ClN2O5S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid
• SMILES: CC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3cccc(S(=O)(=O)O)c3)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C25H27ClN2O5S2/c1-17(2)12-20-16-28(19-9-5-4-6-10-19)24-15-23(26)22(14-25(24)34(29,30)27(20)3)18-8-7-11-21(13-18)35(31,32)33/h4-11,13-15,17,20H,12,16H2,1-3H3,(H,31,32,33)/t20-/m1/s1
• InChIKey: WUJIRISFWUQGQF-HXUWFJFHSA-N
• XLogP: 5.44
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid?

The IUPAC name of 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid (CID 170963564) is 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid.

What is the SMILES notation for 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid?

The canonical SMILES for 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid is CC(C)C[C@@H]1CN(c2ccccc2)c2cc(Cl)c(-c3cccc(S(=O)(=O)O)c3)cc2S(=O)(=O)N1C.

What is the InChIKey of 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid?

The InChIKey is WUJIRISFWUQGQF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27ClN2O5S2/c1-17(2)12-20-16-28(19-9-5-4-6-10-19)24-15-23(26)22(14-25(24)34(29,30)27(20)3)18-8-7-11-21(13-18)35(31,32)33/h4-11,13-15,17,20H,12,16H2,1-3H3,(H,31,32,33)/t20-/m1/s1.

What are the key properties of 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid?

3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid has a molecular weight of 535.09 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-7-chloro-2-methyl-3-(2-methylpropyl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzenesulfonic acid is sourced from PubChem (CID 170963564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).