5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

C13H18ClNO3S — CID 82744473

IUPAC5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H18ClNO3S/c1-10-3-4-11(8-14)7-13(10)19(16,17)15(2)12-5-6-18-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyQXGZVAYCXHQQMZ-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.14
Rot. Bonds4

About 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide

5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82744473) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82744473
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H18ClNO3S/c1-10-3-4-11(8-14)7-13(10)19(16,17)15(2)12-5-6-18-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyQXGZVAYCXHQQMZ-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide
CID 82745962
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746154
3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745508
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
2-ethyl-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82748707
2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82746071
5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745729
4-chloro-N,2-dimethyl-5-nitro-N-(oxolan-3-yl)benzenesulfonamide
CID 81495206
5-(chloromethyl)-N-methyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82745840
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82744473) is 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is Cc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1.
What is the InChIKey of 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is QXGZVAYCXHQQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10-3-4-11(8-14)7-13(10)19(16,17)15(2)12-5-6-18-9-12/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide?
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82744473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).