N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

C12H16ClF3N2O2S — CID 83047755

IUPACN-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cc1cc(N)ccc1Cl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O2S/c1-18(8-9-7-10(17)3-4-11(9)13)21(19,20)6-2-5-12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyFFXAFIHARDRSCB-UHFFFAOYSA-N
MW344.79 g/mol
LogP3.03
Rot. Bonds6

About N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide

N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (PubChem CID 83047755) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
PubChem CID83047755
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC NameN-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
SMILESCN(Cc1cc(N)ccc1Cl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16ClF3N2O2S/c1-18(8-9-7-10(17)3-4-11(9)13)21(19,20)6-2-5-12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3
InChIKeyFFXAFIHARDRSCB-UHFFFAOYSA-N
XLogP3.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The IUPAC name of N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide (CID 83047755) is N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is CN(Cc1cc(N)ccc1Cl)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
The InChIKey is FFXAFIHARDRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O2S/c1-18(8-9-7-10(17)3-4-11(9)13)21(19,20)6-2-5-12(14,15)16/h3-4,7H,2,5-6,8,17H2,1H3.
What are the key properties of N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide?
N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide has a molecular weight of 344.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-chlorophenyl)methyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 83047755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).