3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride

C14H18ClNO4S — CID 62907041

IUPAC3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCOCC1
InChIInChI=1S/C14H18ClNO4S/c1-9-7-12(21(15,18)19)8-10(2)13(9)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyLQKPFTLWAYSEPC-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.60
Rot. Bonds3

About 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride

3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride (PubChem CID 62907041) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
PubChem CID62907041
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCOCC1
InChIInChI=1S/C14H18ClNO4S/c1-9-7-12(21(15,18)19)8-10(2)13(9)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyLQKPFTLWAYSEPC-UHFFFAOYSA-N
XLogP2.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 66262669
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
N-(2,6-dimethyl-4-sulfamoylphenyl)oxolane-3-carboxamide
CID 61277687
2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906863
N-(2,6-dimethyl-4-sulfamoylphenyl)cyclohexanecarboxamide
CID 43134141
N-(2-ethyl-6-methyl-4-sulfamoylphenyl)cyclopropanecarboxamide
CID 43246565
3-chloro-5-methyl-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107180023
N-(2-chloro-6-methyl-4-sulfamoylphenyl)cyclobutanecarboxamide
CID 66255370
3-chloro-4-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylbenzenesulfonyl chloride
CID 107002055
2-fluoro-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906523
5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 82757275
N-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxamide
CID 110690048

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride (CID 62907041) is 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCOCC1.
What is the InChIKey of 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The InChIKey is LQKPFTLWAYSEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-7-12(21(15,18)19)8-10(2)13(9)16-14(17)11-3-5-20-6-4-11/h7-8,11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 62907041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).