3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride

C14H18ClNO4S — CID 106398501

IUPAC3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESC=CCCOCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C14H18ClNO4S/c1-3-4-8-20-9-7-16-14(17)13-10-12(21(15,18)19)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17)
InChIKeyJTBJKUSZRWKZTJ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.25
Rot. Bonds8

About 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride

3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride (PubChem CID 106398501) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
PubChem CID106398501
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride
SMILESC=CCCOCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C
InChIInChI=1S/C14H18ClNO4S/c1-3-4-8-20-9-7-16-14(17)13-10-12(21(15,18)19)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17)
InChIKeyJTBJKUSZRWKZTJ-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-but-3-enoxyethylcarbamoyl)-3-methylbenzenesulfonyl chloride
CID 106398497
4-methyl-3-(prop-2-enylcarbamoyl)benzenesulfonyl chloride
CID 61292327
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
4-chloro-3-(2-ethoxyethylcarbamoyl)benzenesulfonyl chloride
CID 65371525
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022
4-amino-N-(2-but-3-enoxyethyl)-2-methoxybenzamide
CID 106391867
N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610
4-chloro-3-(2-propan-2-yloxyethylcarbamoyl)benzenesulfonyl chloride
CID 104766605
2-amino-N-(2-but-3-enoxyethyl)-5-hydroxybenzamide
CID 114182874
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
5-(2-but-3-enoxyethylcarbamoylamino)-2-methylbenzoic acid
CID 106405052

Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride (CID 106398501) is 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride is C=CCCOCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1C.
What is the InChIKey of 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
The InChIKey is JTBJKUSZRWKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-3-4-8-20-9-7-16-14(17)13-10-12(21(15,18)19)6-5-11(13)2/h3,5-6,10H,1,4,7-9H2,2H3,(H,16,17).
What are the key properties of 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride?
3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride has a molecular weight of 331.82 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enoxyethylcarbamoyl)-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 106398501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).