2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride

C13H16ClNO4S — CID 62906863

IUPAC2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2CCOCC2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-9-8-11(2-3-12(9)20(14,17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyYETCGNLKVFJFRH-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride

2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride (PubChem CID 62906863) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
PubChem CID62906863
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2CCOCC2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-9-8-11(2-3-12(9)20(14,17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyYETCGNLKVFJFRH-UHFFFAOYSA-N
XLogP2.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906523
2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
CID 114824661
3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62907041
N-(3-iodo-4-methylphenyl)oxane-4-carboxamide
CID 31969171
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
CID 62586848
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
5-bromo-2-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 82757275
N-[4-(2,6-dimethylanilino)phenyl]oxane-4-carboxamide
CID 112986425
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride (CID 62906863) is 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride is Cc1cc(NC(=O)C2CCOCC2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
The InChIKey is YETCGNLKVFJFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-9-8-11(2-3-12(9)20(14,17)18)15-13(16)10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride?
2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 62906863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).