4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C13H18ClNO3S — CID 43662744

IUPAC4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(CCCl)cc1
InChIInChI=1S/C13H18ClNO3S/c14-8-7-11-3-5-13(6-4-11)19(16,17)15-10-12-2-1-9-18-12/h3-6,12,15H,1-2,7-10H2
InChIKeyMWKZMEAWKLBZSG-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.93
Rot. Bonds6

About 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43662744) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID43662744
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(CCCl)cc1
InChIInChI=1S/C13H18ClNO3S/c14-8-7-11-3-5-13(6-4-11)19(16,17)15-10-12-2-1-9-18-12/h3-6,12,15H,1-2,7-10H2
InChIKeyMWKZMEAWKLBZSG-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
1-N-(oxolan-2-ylmethyl)-4-N-(pyridin-4-ylmethyl)benzene-1,4-disulfonamide
CID 644660
N-[2-(4-fluorophenyl)ethyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9392189
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43662744) is 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is MWKZMEAWKLBZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c14-8-7-11-3-5-13(6-4-11)19(16,17)15-10-12-2-1-9-18-12/h3-6,12,15H,1-2,7-10H2.
What are the key properties of 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43662744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).