3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

C13H20ClFN2O2S — CID 106053877

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-4-8(2)9(3)17-20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyOJNSQHLHOCOUCT-UHFFFAOYSA-N
MW322.83 g/mol
LogP2.65
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 106053877) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID106053877
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H20ClFN2O2S/c1-4-8(2)9(3)17-20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,8-9,17H,4,7,16H2,1-3H3
InChIKeyOJNSQHLHOCOUCT-UHFFFAOYSA-N
XLogP2.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820
3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053720
3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283923
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031569
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 106053877) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is OJNSQHLHOCOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-4-8(2)9(3)17-20(18,19)11-5-10(7-16)13(14)12(15)6-11/h5-6,8-9,17H,4,7,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106053877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).