5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

C14H22ClFN2O2S — CID 106331709

IUPAC5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(Cl)cc(CNC)c1F
InChIInChI=1S/C14H22ClFN2O2S/c1-5-14(3,6-2)18-21(19,20)12-8-11(15)7-10(9-17-4)13(12)16/h7-8,17-18H,5-6,9H2,1-4H3
InChIKeyBFJMRPUGAAWBTE-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.06
Rot. Bonds7

About 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106331709) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106331709
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC Name5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(Cl)cc(CNC)c1F
InChIInChI=1S/C14H22ClFN2O2S/c1-5-14(3,6-2)18-21(19,20)12-8-11(15)7-10(9-17-4)13(12)16/h7-8,17-18H,5-6,9H2,1-4H3
InChIKeyBFJMRPUGAAWBTE-UHFFFAOYSA-N
XLogP3.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106078892
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084530
4-methyl-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331807
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
3-amino-4-bromo-5-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165237
2-amino-4,6-dichloro-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327833
2-(methylaminomethyl)-N-(3-methylpentan-3-yl)thiophene-3-sulfonamide
CID 114174631
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072508
3-amino-2-bromo-5-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106165383
4-fluoro-2,6-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106328497
5-chloro-2-methyl-3-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 82884286

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (CID 106331709) is 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CC)NS(=O)(=O)c1cc(Cl)cc(CNC)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is BFJMRPUGAAWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2O2S/c1-5-14(3,6-2)18-21(19,20)12-8-11(15)7-10(9-17-4)13(12)16/h7-8,17-18H,5-6,9H2,1-4H3.
What are the key properties of 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 336.86 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106331709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).