4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

C14H20ClNO4S — CID 107271443

IUPAC4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H20ClNO4S/c1-11-14(17,7-9-20-11)10-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,11,16-17H,6-10H2,1H3
InChIKeyIUWGALROLWDMGD-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.29
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide

4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 107271443) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
PubChem CID107271443
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
SMILESCC1OCCC1(O)CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H20ClNO4S/c1-11-14(17,7-9-20-11)10-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,11,16-17H,6-10H2,1H3
InChIKeyIUWGALROLWDMGD-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459
4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099374
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743776
4-(2-chloroethyl)-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737625
1-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]methanesulfonamide
CID 107271549
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylthiophene-2-sulfonamide
CID 107271510
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 107271501
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
4-[(3-hydroxy-2-methyloxolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106099841
2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
4-[(3-hydroxy-2-methyloxolan-3-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106099858
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide (CID 107271443) is 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is CC1OCCC1(O)CNS(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is IUWGALROLWDMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-11-14(17,7-9-20-11)10-16-21(18,19)13-4-2-12(3-5-13)6-8-15/h2-5,11,16-17H,6-10H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide?
4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 333.84 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 107271443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).