2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride

C13H16ClNO4S — CID 114824661

IUPAC2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2COC(C)C2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-5-11(3-4-12(8)20(14,17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyVZFHJKZJWHKUFL-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.29
Rot. Bonds3

About 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride

2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride (PubChem CID 114824661) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
PubChem CID114824661
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1cc(NC(=O)C2COC(C)C2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClNO4S/c1-8-5-11(3-4-12(8)20(14,17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)
InChIKeyVZFHJKZJWHKUFL-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-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906863
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114823258
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826630
N-(6-bromo-3-pyridinyl)-5-methyloxolane-3-carboxamide
CID 102676297
N-(2,3-dimethyl-5-sulfamoylphenyl)-5-methyloxolane-3-carboxamide
CID 114827102
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
N-(3-methyl-4-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62805272
2-fluoro-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906523
2-fluoro-4-[(2-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
CID 79759048
2-bromo-4-(cycloheptanecarbonylamino)benzenesulfonyl chloride
CID 62586848

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride (CID 114824661) is 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride is Cc1cc(NC(=O)C2COC(C)C2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride?
The InChIKey is VZFHJKZJWHKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-5-11(3-4-12(8)20(14,17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride?
2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]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-[(5-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 114824661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).