2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide

C13H18Cl2N2O3S — CID 106076311

IUPAC2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2C)c1Cl
InChIInChI=1S/C13H18Cl2N2O3S/c1-8-11(3-4-20-8)17-21(18,19)12-6-10(14)5-9(7-16-2)13(12)15/h5-6,8,11,16-17H,3-4,7H2,1-2H3
InChIKeyCIKFBHZIFXZVKR-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.17
Rot. Bonds5

About 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide

2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 106076311) has the molecular formula C13H18Cl2N2O3S and a molecular weight of 353.27 g/mol. Its IUPAC name is 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID106076311
Molecular FormulaC13H18Cl2N2O3S
Molecular Weight353.27 g/mol
Exact Mass352.04
IUPAC Name2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2C)c1Cl
InChIInChI=1S/C13H18Cl2N2O3S/c1-8-11(3-4-20-8)17-21(18,19)12-6-10(14)5-9(7-16-2)13(12)15/h5-6,8,11,16-17H,3-4,7H2,1-2H3
InChIKeyCIKFBHZIFXZVKR-UHFFFAOYSA-N
XLogP2.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-chloro-2-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076335
2-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076318
3-amino-2-bromo-5-chloro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725620
2,5-dichloro-N-(cyclopentylmethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106027118
2,4-dibromo-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82736291
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084530
5-(aminomethyl)-2-bromo-N-(2-methyloxolan-3-yl)furan-3-sulfonamide
CID 106076206
2-methyl-N-(2-methyloxolan-3-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106076237
2,5-dichloro-3-[(cyclopropylamino)methyl]-N',N'-dimethylbenzenesulfonohydrazide
CID 106074660
5-amino-2,4-difluoro-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82725317
4-methyl-3-[(2-methyloxolan-3-yl)sulfamoyl]benzoic acid
CID 82726035
3-(aminomethyl)-2,5-dichloro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552033

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 106076311) is 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide is CNCc1cc(Cl)cc(S(=O)(=O)NC2CCOC2C)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is CIKFBHZIFXZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3S/c1-8-11(3-4-20-8)17-21(18,19)12-6-10(14)5-9(7-16-2)13(12)15/h5-6,8,11,16-17H,3-4,7H2,1-2H3.
What are the key properties of 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide?
2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 353.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106076311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).