4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride

C13H16ClNO3S — CID 65398555

IUPAC4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1CC1NC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-9-8-12(9)15-13(16)7-4-10-2-5-11(6-3-10)19(14,17)18/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,16)
InChIKeyNOOWCZDNWCMLDA-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.07
Rot. Bonds5

About 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride

4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride (PubChem CID 65398555) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride
PubChem CID65398555
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride
SMILESCC1CC1NC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-9-8-12(9)15-13(16)7-4-10-2-5-11(6-3-10)19(14,17)18/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,16)
InChIKeyNOOWCZDNWCMLDA-UHFFFAOYSA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612
N-[(2-methylcyclopropyl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 47189594
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 98518961
N-[2-(aminomethyl)cyclopentyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 119604290
N-cyclooctyl-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 51180741
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883
N-(2-chlorocyclohexyl)-3-(4-methylphenyl)propanamide
CID 114301183
3-(4-fluorophenyl)-N-(3-methylpiperidin-4-yl)propanamide
CID 120553300
4-[(butanoylamino)methyl]benzenesulfonyl chloride
CID 24688623
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
3-(4-chlorophenyl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120574232

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride (CID 65398555) is 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride is CC1CC1NC(=O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride?
The InChIKey is NOOWCZDNWCMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9-8-12(9)15-13(16)7-4-10-2-5-11(6-3-10)19(14,17)18/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride?
4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylcyclopropyl)amino]-3-oxopropyl]benzenesulfonyl chloride is sourced from PubChem (CID 65398555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).