3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

C12H14ClF3N2O2S — CID 106218679

IUPAC3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N2O2S/c1-7-8(6-17)4-9(13)5-10(7)21(19,20)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,6,17H2,1H3
InChIKeyBCAHMUJNKITUNL-UHFFFAOYSA-N
MW342.77 g/mol
LogP2.48
Rot. Bonds4

About 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide

3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (PubChem CID 106218679) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
PubChem CID106218679
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N2O2S/c1-7-8(6-17)4-9(13)5-10(7)21(19,20)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,6,17H2,1H3
InChIKeyBCAHMUJNKITUNL-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-2,5-dichloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218763
3-(aminomethyl)-4-chloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218648
3-(aminomethyl)-5-chloro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295911
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
3-(aminomethyl)-5-chloro-2-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 82879875
3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 82878357
3-(aminomethyl)-5-chloro-2-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089995
3-(aminomethyl)-5-chloro-2-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076335
3-(aminomethyl)-N-(5-bromo-2-pyridinyl)-5-chloro-2-methylbenzenesulfonamide
CID 106020875

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide (CID 106218679) is 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is Cc1c(CN)cc(Cl)cc1S(=O)(=O)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
The InChIKey is BCAHMUJNKITUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c1-7-8(6-17)4-9(13)5-10(7)21(19,20)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,6,17H2,1H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide has a molecular weight of 342.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 106218679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).