N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide

C17H14BrNO5S2 — CID 3655906

IUPACN-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
SMILESCC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S2/c1-10(2)16(20)19(26(22,23)13-6-3-11(18)4-7-13)12-5-8-14-15(9-12)25-17(21)24-14/h3-10H,1-2H3
InChIKeyRCPLZLLIYSFVEQ-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.99
Rot. Bonds4

About N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide

N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide (PubChem CID 3655906) has the molecular formula C17H14BrNO5S2 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
PubChem CID3655906
Molecular FormulaC17H14BrNO5S2
Molecular Weight456.34 g/mol
Exact Mass454.95
IUPAC NameN-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
SMILESCC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5S2/c1-10(2)16(20)19(26(22,23)13-6-3-11(18)4-7-13)12-5-8-14-15(9-12)25-17(21)24-14/h3-10H,1-2H3
InChIKeyRCPLZLLIYSFVEQ-UHFFFAOYSA-N
XLogP3.99
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.99
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-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
CID 3311047
4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 18560654
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
(2-oxo-1,3-benzoxathiol-5-yl) 4-bromobenzenesulfonate
CID 3130151
N-(4-fluoro-2-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3629326
N-(2,5-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)cyclohexanecarboxamide
CID 4521514
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568
N-(5-tert-butyl-2,3-dimethylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)pyridine-3-carboxamide
CID 5151513
2-(3-bromophenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219436

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide?
The IUPAC name of N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide (CID 3655906) is N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide is CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide?
The InChIKey is RCPLZLLIYSFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5S2/c1-10(2)16(20)19(26(22,23)13-6-3-11(18)4-7-13)12-5-8-14-15(9-12)25-17(21)24-14/h3-10H,1-2H3.
What are the key properties of N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide?
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide has a molecular weight of 456.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide is sourced from PubChem (CID 3655906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).