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

N-(4-(hex-5-en-1-yl)tetrahydro-2H-pyran-4-yl)-4-methylbenzenesulfonamide
CID 177217688
N-(2-chloro-1,1-dimethylethyl)-4-methylbenzenesulfonamide
CID 786545
4-(chloromethyl)-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 79187500
3-fluoro-4-methyl-N-[4-(trifluoromethyl)oxan-4-yl]benzenesulfonamide
CID 84584988
4-ethyl-N-[4-(trifluoromethyl)oxan-4-yl]benzenesulfonamide
CID 86770877
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106301387
N-[4-(chloromethyl)oxan-4-yl]-2,5-difluorobenzenesulfonamide
CID 106301388
N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide
CID 106301392
N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
CID 106301395
N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide
CID 106301415
N-[4-(chloromethyl)oxan-4-yl]-3,4-difluorobenzenesulfonamide
CID 106301419
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 106301432

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).