N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide

C15H22ClNO3S — CID 106301359

IUPACN-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC2(CCl)CCOCC2)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-13-4-6-14(7-5-13)21(18,19)17-15(12-16)8-10-20-11-9-15/h4-7,17H,2-3,8-12H2,1H3
InChIKeyXRRDYXZFKNQREG-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.71
Rot. Bonds6

About N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide

N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide (PubChem CID 106301359) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide
PubChem CID106301359
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC2(CCl)CCOCC2)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-13-4-6-14(7-5-13)21(18,19)17-15(12-16)8-10-20-11-9-15/h4-7,17H,2-3,8-12H2,1H3
InChIKeyXRRDYXZFKNQREG-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301402
N-[1-(hydroxymethyl)cyclopentyl]-4-propylbenzenesulfonamide
CID 62520894
3,5-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301418
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743776
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106301387
N-iodo-4-propylbenzenesulfonamide
CID 143564822
N-hydroxy-4-[4-(4-propylphenyl)phenyl]sulfonyloxane-4-carboxamide
CID 58623187
N-(2-methyl-2-morpholin-4-ylpropyl)-4-propylbenzenesulfonamide
CID 51169466
4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 106300134
4-[(4-methyloxan-4-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114958460
4-N-(4-methyloxan-4-yl)benzene-1,4-disulfonamide
CID 115756410

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide (CID 106301359) is N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC2(CCl)CCOCC2)cc1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide?
The InChIKey is XRRDYXZFKNQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-2-3-13-4-6-14(7-5-13)21(18,19)17-15(12-16)8-10-20-11-9-15/h4-7,17H,2-3,8-12H2,1H3.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide has a molecular weight of 331.87 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 106301359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).