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

C25H26Cl2N2O5S2 — CID 171450602

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

2-chloro-5-[(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 171450602) has the molecular formula C25H26Cl2N2O5S2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-chloro-5-[(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: 2-chloro-5-[(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: 171450602
• Molecular Formula: C25H26Cl2N2O5S2
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.07
• IUPAC Name: 2-chloro-5-[(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(-c3ccc(Cl)c(S(=O)(=O)O)c3)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C25H26Cl2N2O5S2/c1-16(2)11-19-15-29(18-7-5-4-6-8-18)23-14-22(27)20(13-25(23)35(30,31)28(19)3)17-9-10-21(26)24(12-17)36(32,33)34/h4-10,12-14,16,19H,11,15H2,1-3H3,(H,32,33,34)/t19-/m1/s1
• InChIKey: NYMXWTVIRPDJGD-LJQANCHMSA-N
• XLogP: 6.09
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	6.09
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 2-chloro-5-[(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 2-chloro-5-[(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 171450602) is 2-chloro-5-[(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 2-chloro-5-[(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 2-chloro-5-[(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(-c3ccc(Cl)c(S(=O)(=O)O)c3)cc2S(=O)(=O)N1C.

What is the InChIKey of 2-chloro-5-[(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 NYMXWTVIRPDJGD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S2/c1-16(2)11-19-15-29(18-7-5-4-6-8-18)23-14-22(27)20(13-25(23)35(30,31)28(19)3)17-9-10-21(26)24(12-17)36(32,33)34/h4-10,12-14,16,19H,11,15H2,1-3H3,(H,32,33,34)/t19-/m1/s1.

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

2-chloro-5-[(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 569.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(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 171450602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).