(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C16H23N3O7S2 — CID 10526788

IUPAC(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H23N3O7S2/c1-26-13-2-4-14(5-3-13)28(24,25)19-11-12(10-15(19)16(20)17-21)18-6-8-27(22,23)9-7-18/h2-5,12,15,21H,6-11H2,1H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyHZELUBQHAZKZKC-SWLSCSKDSA-N
MW433.51 g/mol
LogP-0.94
Rot. Bonds5

About (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 10526788) has the molecular formula C16H23N3O7S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID10526788
Molecular FormulaC16H23N3O7S2
Molecular Weight433.51 g/mol
Exact Mass433.10
IUPAC Name(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H23N3O7S2/c1-26-13-2-4-14(5-3-13)28(24,25)19-11-12(10-15(19)16(20)17-21)18-6-8-27(22,23)9-7-18/h2-5,12,15,21H,6-11H2,1H3,(H,17,20)/t12-,15+/m0/s1
InChIKeyHZELUBQHAZKZKC-SWLSCSKDSA-N
XLogP-0.94
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 10526788) is (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is HZELUBQHAZKZKC-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H23N3O7S2/c1-26-13-2-4-14(5-3-13)28(24,25)19-11-12(10-15(19)16(20)17-21)18-6-8-27(22,23)9-7-18/h2-5,12,15,21H,6-11H2,1H3,(H,17,20)/t12-,15+/m0/s1.
What are the key properties of (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
(2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10526788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).