N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide

C14H19F3N2O2S — CID 13062385

IUPACN-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(N2CCCCCC2)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-11-6-7-12(19-8-4-2-3-5-9-19)10-13(11)18-22(20,21)14(15,16)17/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyLXPALMUXAPIHIL-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.64
Rot. Bonds3

About N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide

N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 13062385) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID13062385
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC NameN-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(N2CCCCCC2)cc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-11-6-7-12(19-8-4-2-3-5-9-19)10-13(11)18-22(20,21)14(15,16)17/h6-7,10,18H,2-5,8-9H2,1H3
InChIKeyLXPALMUXAPIHIL-UHFFFAOYSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362204
4-methyl-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 110361741
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
N-(2-chloro-5-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110361942
N-(2-methyl-5-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110361733
N-(2-fluoro-5-piperidin-1-ylphenyl)ethanesulfonamide
CID 110362270
3-[4-methyl-3-(trifluoromethylsulfonylamino)phenyl]piperidine-1-carboxylic acid
CID 18448491
N-(2-methyl-5-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362516
2-methyl-5-pyrrolidin-1-ylbenzenesulfonamide
CID 168515790
4-fluoro-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359709
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
N-(2-methyl-4-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 60640535

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 13062385) is N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(N2CCCCCC2)cc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is LXPALMUXAPIHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-11-6-7-12(19-8-4-2-3-5-9-19)10-13(11)18-22(20,21)14(15,16)17/h6-7,10,18H,2-5,8-9H2,1H3.
What are the key properties of N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 336.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-2-methylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 13062385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).