N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide

C22H23NO5S2 — CID 4521514

IUPACN-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C22H23NO5S2/c1-14-8-9-15(2)20(12-14)30(26,27)23(21(24)16-6-4-3-5-7-16)17-10-11-18-19(13-17)29-22(25)28-18/h8-13,16H,3-7H2,1-2H3
InChIKeyXUNOPIZALPHGBM-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.77
Rot. Bonds4

About N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide

N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide (PubChem CID 4521514) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
PubChem CID4521514
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC NameN-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c1
InChIInChI=1S/C22H23NO5S2/c1-14-8-9-15(2)20(12-14)30(26,27)23(21(24)16-6-4-3-5-7-16)17-10-11-18-19(13-17)29-22(25)28-18/h8-13,16H,3-7H2,1-2H3
InChIKeyXUNOPIZALPHGBM-UHFFFAOYSA-N
XLogP4.77
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Related Compounds

N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3629326
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)cyclohexanecarboxamide
CID 4520906
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(4-methylphenyl)sulfonyl-N-phenylcyclohexanecarboxamide
CID 19210513
N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
N-(benzenesulfonyl)-N-(2-oxobenzo[g][1,3]benzoxathiol-5-yl)cyclohexanecarboxamide
CID 22332150
N-[(1S,2R)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 100581918
N-[(1R,2S)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 95706281
N-[(1S,2S)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 95706282
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
CID 992513

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide (CID 4521514) is N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide is Cc1ccc(C)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide?
The InChIKey is XUNOPIZALPHGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-14-8-9-15(2)20(12-14)30(26,27)23(21(24)16-6-4-3-5-7-16)17-10-11-18-19(13-17)29-22(25)28-18/h8-13,16H,3-7H2,1-2H3.
What are the key properties of N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide?
N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide has a molecular weight of 445.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide is sourced from PubChem (CID 4521514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).