(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide

C23H23N3O5S — CID 10917417

IUPAC(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide
SMILESC[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C23H23N3O5S/c1-16(23(27)25-28)26-14-13-24-21-15-20(11-12-22(21)32(26,29)30)31-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16,24,28H,13-14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyZZFYPMWQKLOJIR-MRXNPFEDSA-N
MW453.52 g/mol
LogP3.46
Rot. Bonds5

About (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide

(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide (PubChem CID 10917417) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide
PubChem CID10917417
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide
SMILESC[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C23H23N3O5S/c1-16(23(27)25-28)26-14-13-24-21-15-20(11-12-22(21)32(26,29)30)31-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16,24,28H,13-14H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyZZFYPMWQKLOJIR-MRXNPFEDSA-N
XLogP3.46
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide?
The IUPAC name of (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide (CID 10917417) is (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide?
The canonical SMILES for (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide is C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccc(-c4ccccc4)cc3)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide?
The InChIKey is ZZFYPMWQKLOJIR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-16(23(27)25-28)26-14-13-24-21-15-20(11-12-22(21)32(26,29)30)31-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16,24,28H,13-14H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide?
(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide has a molecular weight of 453.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide is sourced from PubChem (CID 10917417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).