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

C18H21N3O5S — CID 10862104

IUPAC(2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide
SMILESC[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-13(18(22)20-23)21-10-9-19-16-11-15(7-8-17(16)27(21,24)25)26-12-14-5-3-2-4-6-14/h2-8,11,13,19,23H,9-10,12H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyKFIXLPNCOAUSPO-CYBMUJFWSA-N
MW391.45 g/mol
LogP1.58
Rot. Bonds5

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

(2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide (PubChem CID 10862104) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide
PubChem CID10862104
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide
SMILESC[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C18H21N3O5S/c1-13(18(22)20-23)21-10-9-19-16-11-15(7-8-17(16)27(21,24)25)26-12-14-5-3-2-4-6-14/h2-8,11,13,19,23H,9-10,12H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyKFIXLPNCOAUSPO-CYBMUJFWSA-N
XLogP1.58
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.58
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-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide?
The IUPAC name of (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide (CID 10862104) is (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide.
What is the SMILES notation for (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide?
The canonical SMILES for (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide is C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O.
What is the InChIKey of (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide?
The InChIKey is KFIXLPNCOAUSPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(18(22)20-23)21-10-9-19-16-11-15(7-8-17(16)27(21,24)25)26-12-14-5-3-2-4-6-14/h2-8,11,13,19,23H,9-10,12H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide?
(2R)-2-(1,1-dioxo-7-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide has a molecular weight of 391.45 g/mol, XLogP of 1.58, 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-phenylmethoxy-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl)-N-hydroxypropanamide is sourced from PubChem (CID 10862104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).