3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride

C13H16ClNO4S — CID 83153776

IUPAC3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)C(C)C1CC1
InChIInChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)13(16)15-11-7-10(20(14,17)18)5-6-12(11)19-2/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyCWUWJMUUXNULPS-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.61
Rot. Bonds5

About 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride

3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride (PubChem CID 83153776) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride
PubChem CID83153776
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)C(C)C1CC1
InChIInChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)13(16)15-11-7-10(20(14,17)18)5-6-12(11)19-2/h5-9H,3-4H2,1-2H3,(H,15,16)
InChIKeyCWUWJMUUXNULPS-UHFFFAOYSA-N
XLogP2.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexanecarbonylamino)-4-methoxybenzenesulfonyl chloride
CID 43140036
N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyclopropylpropanamide
CID 110428070
2-cyclopropyl-N-(2-methoxy-5-piperidin-1-ylphenyl)propanamide
CID 110613175
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
2-(4-chlorophenyl)-N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-3-methylbutanamide
CID 43047742
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methylpropanamide
CID 8838745
N-(5-acetamido-2-methoxyphenyl)-2-(azetidin-3-yl)propanamide
CID 116675530
N-(2-methoxy-5-sulfamoylphenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697481
4-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 95065335
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
3-acetamido-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 98463977
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride (CID 83153776) is 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1NC(=O)C(C)C1CC1.
What is the InChIKey of 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride?
The InChIKey is CWUWJMUUXNULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(9-3-4-9)13(16)15-11-7-10(20(14,17)18)5-6-12(11)19-2/h5-9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride?
3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylpropanoylamino)-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 83153776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).