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

C14H18ClNO4S — CID 63011502

IUPAC3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCCOC1
InChIInChI=1S/C14H18ClNO4S/c1-9-6-12(21(15,18)19)7-10(2)13(9)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeySCIIGPKYEGVDMQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.60
Rot. Bonds3

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

3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride (PubChem CID 63011502) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
PubChem CID63011502
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCCOC1
InChIInChI=1S/C14H18ClNO4S/c1-9-6-12(21(15,18)19)7-10(2)13(9)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeySCIIGPKYEGVDMQ-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

3,5-dimethyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62907041
3-chloro-5-methyl-4-(oxolane-3-carbonylamino)benzenesulfonyl chloride
CID 66262669
N-(2,6-dimethyl-4-sulfamoylphenyl)oxolane-3-carboxamide
CID 61277687
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
CID 63010459
3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
CID 63112148
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-(2,6-dimethyl-4-sulfamoylphenyl)cyclohexanecarboxamide
CID 43134141
N-(4-hydroxy-2,5-dimethylphenyl)oxane-3-carboxamide
CID 106834575
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176
N-(3,5-dimethyl-1H-pyrazol-4-yl)oxane-3-carboxamide
CID 62759395
3-chloro-5-methyl-4-[(2-methylcyclopentanecarbonyl)amino]benzenesulfonyl chloride
CID 107180023

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride (CID 63011502) is 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1NC(=O)C1CCCOC1.
What is the InChIKey of 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride?
The InChIKey is SCIIGPKYEGVDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-6-12(21(15,18)19)7-10(2)13(9)16-14(17)11-4-3-5-20-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride?
3,5-dimethyl-4-(oxane-3-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-3-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 63011502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).