3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

C13H20ClFN2O3S — CID 106068781

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cc(Cl)cc(CN)c1F)C(C)C
InChIInChI=1S/C13H20ClFN2O3S/c1-8(2)11(7-20-3)17-21(18,19)12-5-10(14)4-9(6-16)13(12)15/h4-5,8,11,17H,6-7,16H2,1-3H3
InChIKeySNLKIHCBSFMKTC-UHFFFAOYSA-N
MW338.83 g/mol
LogP1.89
Rot. Bonds7

About 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 106068781) has the molecular formula C13H20ClFN2O3S and a molecular weight of 338.83 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
PubChem CID106068781
Molecular FormulaC13H20ClFN2O3S
Molecular Weight338.83 g/mol
Exact Mass338.09
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cc(Cl)cc(CN)c1F)C(C)C
InChIInChI=1S/C13H20ClFN2O3S/c1-8(2)11(7-20-3)17-21(18,19)12-5-10(14)4-9(6-16)13(12)15/h4-5,8,11,17H,6-7,16H2,1-3H3
InChIKeySNLKIHCBSFMKTC-UHFFFAOYSA-N
XLogP1.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047751
2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide
CID 106093811
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106068777
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053720
5-bromo-2-chloro-N-(1-methoxy-3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 65049278
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (CID 106068781) is 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is COCC(NS(=O)(=O)c1cc(Cl)cc(CN)c1F)C(C)C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is SNLKIHCBSFMKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O3S/c1-8(2)11(7-20-3)17-21(18,19)12-5-10(14)4-9(6-16)13(12)15/h4-5,8,11,17H,6-7,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 338.83 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106068781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).