4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

C15H22ClNO3S — CID 103743776

IUPAC4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(CCCl)cc2)CCOCC1
InChIInChI=1S/C15H22ClNO3S/c1-15(7-10-20-11-8-15)12-17-21(18,19)14-4-2-13(3-5-14)6-9-16/h2-5,17H,6-12H2,1H3
InChIKeyBYJKSIBJUFKRCE-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.56
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 103743776) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID103743776
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(CCCl)cc2)CCOCC1
InChIInChI=1S/C15H22ClNO3S/c1-15(7-10-20-11-8-15)12-17-21(18,19)14-4-2-13(3-5-14)6-9-16/h2-5,17H,6-12H2,1H3
InChIKeyBYJKSIBJUFKRCE-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.56
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-(2-chloroethyl)-N-[(1-methylcyclobutyl)methyl]benzenesulfonamide
CID 103737625
4-(2-chloroethyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271443
4-(bromomethyl)-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 65481827
N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide
CID 106301359
4-(2-methoxyethyl)-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120720120
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
CID 43662638
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717
4-(2-chloroethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43662744
N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
CID 118472177
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]-N-methylacetamide
CID 43662571
4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 28719373

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (CID 103743776) is 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2ccc(CCCl)cc2)CCOCC1.
What is the InChIKey of 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is BYJKSIBJUFKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-15(7-10-20-11-8-15)12-17-21(18,19)14-4-2-13(3-5-14)6-9-16/h2-5,17H,6-12H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 2.56, 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-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103743776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).