(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C14H18N2O4S3 — CID 72737563

IUPAC(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1
InChIInChI=1S/C14H18N2O4S3/c1-10-2-4-11(5-3-10)23(19,20)16-9-14(21-6-7-22-14)8-12(16)13(17)15-18/h2-5,12,18H,6-9H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeySHSWUYNKOPITQJ-LBPRGKRZSA-N
MW374.51 g/mol
LogP1.44
Rot. Bonds3

About (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 72737563) has the molecular formula C14H18N2O4S3 and a molecular weight of 374.51 g/mol. Its IUPAC name is (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID72737563
Molecular FormulaC14H18N2O4S3
Molecular Weight374.51 g/mol
Exact Mass374.04
IUPAC Name(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1
InChIInChI=1S/C14H18N2O4S3/c1-10-2-4-11(5-3-10)23(19,20)16-9-14(21-6-7-22-14)8-12(16)13(17)15-18/h2-5,12,18H,6-9H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeySHSWUYNKOPITQJ-LBPRGKRZSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.44
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 (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 72737563) is (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1.
What is the InChIKey of (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is SHSWUYNKOPITQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4S3/c1-10-2-4-11(5-3-10)23(19,20)16-9-14(21-6-7-22-14)8-12(16)13(17)15-18/h2-5,12,18H,6-9H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 72737563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).