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

C13H16ClNO4S — CID 81330911

IUPAC3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)C1CCC(C)O1
InChIInChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)4-5-11(8)15-13(16)12-6-3-9(2)19-12/h4-5,7,9,12H,3,6H2,1-2H3,(H,15,16)
InChIKeyNEGSSMNNQQYFAA-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.43
Rot. Bonds3

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

3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride (PubChem CID 81330911) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride
PubChem CID81330911
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1NC(=O)C1CCC(C)O1
InChIInChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)4-5-11(8)15-13(16)12-6-3-9(2)19-12/h4-5,7,9,12H,3,6H2,1-2H3,(H,15,16)
InChIKeyNEGSSMNNQQYFAA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyclobutylacetyl)amino]-3-methylbenzenesulfonyl chloride
CID 103162291
N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
5-hydroxy-2-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 81325335
5-methyl-N-(2-methyl-3-sulfamoylphenyl)oxolane-2-carboxamide
CID 80973976
N-(4-amino-2-fluorophenyl)-5-methyloxolane-2-carboxamide
CID 81324107
N-(6-bromo-2-methyl-3-pyridinyl)-5-methyloxolane-2-carboxamide
CID 103909567
3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
CID 62212788
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81326859
N-(2-bromo-3-chlorophenyl)-5-methyloxolane-2-carboxamide
CID 103479768
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81331233

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride (CID 81330911) is 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1NC(=O)C1CCC(C)O1.
What is the InChIKey of 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride?
The InChIKey is NEGSSMNNQQYFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-7-10(20(14,17)18)4-5-11(8)15-13(16)12-6-3-9(2)19-12/h4-5,7,9,12H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride?
3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 81330911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).