4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C14H21ClN2O3S — CID 106300134

IUPAC4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NC2(CCl)CCOCC2)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-17(2)21(18,19)13-5-3-12(4-6-13)16-14(11-15)7-9-20-10-8-14/h3-6,16H,7-11H2,1-2H3
InChIKeyCQSGXUWKGZBOTJ-UHFFFAOYSA-N
MW332.85 g/mol
LogP2.14
Rot. Bonds5

About 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 106300134) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID106300134
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(NC2(CCl)CCOCC2)cc1
InChIInChI=1S/C14H21ClN2O3S/c1-17(2)21(18,19)13-5-3-12(4-6-13)16-14(11-15)7-9-20-10-8-14/h3-6,16H,7-11H2,1-2H3
InChIKeyCQSGXUWKGZBOTJ-UHFFFAOYSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 106300134) is 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(NC2(CCl)CCOCC2)cc1.
What is the InChIKey of 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CQSGXUWKGZBOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-17(2)21(18,19)13-5-3-12(4-6-13)16-14(11-15)7-9-20-10-8-14/h3-6,16H,7-11H2,1-2H3.
What are the key properties of 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 332.85 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(chloromethyl)oxan-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 106300134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).