4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride

C11H12ClNO3S — CID 61292327

IUPAC4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
SMILESC=CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C11H12ClNO3S/c1-3-6-13-11(14)10-7-9(17(12,15)16)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyBMKFNIBIWOVCHG-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.84
Rot. Bonds4

About 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride

4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride (PubChem CID 61292327) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
PubChem CID61292327
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
SMILESC=CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C11H12ClNO3S/c1-3-6-13-11(14)10-7-9(17(12,15)16)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyBMKFNIBIWOVCHG-UHFFFAOYSA-N
XLogP1.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 106398501
2-chloro-5-(methylsulfamoyl)-N-prop-2-enylbenzamide
CID 9442250
5-(benzylsulfamoyl)-2-methyl-N-prop-2-enylbenzamide
CID 35154379
4-chloro-2-methyl-N-prop-2-enylbenzamide
CID 103775370
4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
3-methyl-4-(pent-3-ynylcarbamoyl)benzenesulfonyl chloride
CID 116644219
3-(hexan-3-ylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 62118773
2-methyl-5-piperidin-1-ylsulfonyl-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 26706661
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
3-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
N-(2-aminoethyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 119382412

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride (CID 61292327) is 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride is C=CCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is BMKFNIBIWOVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-3-6-13-11(14)10-7-9(17(12,15)16)5-4-8(10)2/h3-5,7H,1,6H2,2H3,(H,13,14).
What are the key properties of 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride?
4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 273.74 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 61292327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).