4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride

C14H20ClNO3S — CID 43133869

IUPAC4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
SMILESCCC(CC)C(=O)NCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-3-12(4-2)14(17)16-10-9-11-5-7-13(8-6-11)20(15,18)19/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyCVJVCKNVMNJNNY-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.71
Rot. Bonds7

About 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride

4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride (PubChem CID 43133869) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
PubChem CID43133869
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
SMILESCCC(CC)C(=O)NCCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-3-12(4-2)14(17)16-10-9-11-5-7-13(8-6-11)20(15,18)19/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyCVJVCKNVMNJNNY-UHFFFAOYSA-N
XLogP2.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2-chlorobenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154116463
4-[2-[(4-methylthiadiazole-5-carbonyl)amino]ethyl]benzenesulfonyl chloride
CID 65199256
4-[2-(1H-pyrazole-5-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63084257
N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186683
2-(aminomethyl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187033
4-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
CID 154181600
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2-ethylbutanamide
CID 108542578
4-[3-(2,2-dimethylpropanoylamino)propyl]benzenesulfonyl chloride
CID 60906391
4-[3-(hexanoylamino)propyl]benzenesulfonyl chloride
CID 60906285
ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
CID 114551818
N-[2-[4-(ethylsulfamoyl)phenyl]ethyl]propanamide
CID 112507167
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonyl chloride
CID 60905145

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride (CID 43133869) is 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride is CCC(CC)C(=O)NCCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride?
The InChIKey is CVJVCKNVMNJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-3-12(4-2)14(17)16-10-9-11-5-7-13(8-6-11)20(15,18)19/h5-8,12H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride?
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride has a molecular weight of 317.84 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride is sourced from PubChem (CID 43133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).