N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide

C17H14ClNO5S2 — CID 3311047

IUPACN-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
SMILESCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO5S2/c1-2-3-16(20)19(26(22,23)13-7-4-11(18)5-8-13)12-6-9-14-15(10-12)25-17(21)24-14/h4-10H,2-3H2,1H3
InChIKeyMSELIBCFMMKVBD-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.03
Rot. Bonds5

About N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide

N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide (PubChem CID 3311047) has the molecular formula C17H14ClNO5S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
PubChem CID3311047
Molecular FormulaC17H14ClNO5S2
Molecular Weight411.89 g/mol
Exact Mass411.00
IUPAC NameN-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
SMILESCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO5S2/c1-2-3-16(20)19(26(22,23)13-7-4-11(18)5-8-13)12-6-9-14-15(10-12)25-17(21)24-14/h4-10H,2-3H2,1H3
InChIKeyMSELIBCFMMKVBD-UHFFFAOYSA-N
XLogP4.03
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.03
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

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
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19210329
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
CID 3655906
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2,4,6-trimethylphenyl)sulfonylacetamide
CID 7013998
4-(4-chlorophenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19218828
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
N-(2,5-dimethoxyphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 5122341

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide (CID 3311047) is N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide is CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The InChIKey is MSELIBCFMMKVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5S2/c1-2-3-16(20)19(26(22,23)13-7-4-11(18)5-8-13)12-6-9-14-15(10-12)25-17(21)24-14/h4-10H,2-3H2,1H3.
What are the key properties of N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide has a molecular weight of 411.89 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide is sourced from PubChem (CID 3311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).