(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide

C17H26N2O5S2 — CID 10549114

IUPAC(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H26N2O5S2/c1-17(2)15(16(20)18-21)19(11-5-4-6-12-25-17)26(22,23)14-9-7-13(24-3)8-10-14/h7-10,15,21H,4-6,11-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyAKNDZTHCJLFZCF-HNNXBMFYSA-N
MW402.54 g/mol
LogP2.26
Rot. Bonds4

About (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide

(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide (PubChem CID 10549114) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide
PubChem CID10549114
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C17H26N2O5S2/c1-17(2)15(16(20)18-21)19(11-5-4-6-12-25-17)26(22,23)14-9-7-13(24-3)8-10-14/h7-10,15,21H,4-6,11-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyAKNDZTHCJLFZCF-HNNXBMFYSA-N
XLogP2.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide (CID 10549114) is (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide?
The InChIKey is AKNDZTHCJLFZCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-17(2)15(16(20)18-21)19(11-5-4-6-12-25-17)26(22,23)14-9-7-13(24-3)8-10-14/h7-10,15,21H,4-6,11-12H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide?
(3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazonane-3-carboxamide is sourced from PubChem (CID 10549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).