(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide

C16H22N2O6S — CID 44576632

IUPAC(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCCO3)cc1
InChIInChI=1S/C16H22N2O6S/c1-12-4-6-13(7-5-12)25(21,22)18-11-16(10-14(18)15(19)17-20)23-8-2-3-9-24-16/h4-7,14,20H,2-3,8-11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyQLHFEEXZYDBHBZ-AWEZNQCLSA-N
MW370.43 g/mol
LogP0.79
Rot. Bonds3

About (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide

(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide (PubChem CID 44576632) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide
PubChem CID44576632
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCCO3)cc1
InChIInChI=1S/C16H22N2O6S/c1-12-4-6-13(7-5-12)25(21,22)18-11-16(10-14(18)15(19)17-20)23-8-2-3-9-24-16/h4-7,14,20H,2-3,8-11H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyQLHFEEXZYDBHBZ-AWEZNQCLSA-N
XLogP0.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.79
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-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide?
The IUPAC name of (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide (CID 44576632) is (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide is Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCCCO3)cc1.
What is the InChIKey of (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide?
The InChIKey is QLHFEEXZYDBHBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-12-4-6-13(7-5-12)25(21,22)18-11-16(10-14(18)15(19)17-20)23-8-2-3-9-24-16/h4-7,14,20H,2-3,8-11H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide?
(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide is sourced from PubChem (CID 44576632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).