N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide

C12H16ClF3N2O2S — CID 106083157

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2O2S/c1-17-4-2-3-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3
InChIKeyGBVZDXHHOCCKOH-UHFFFAOYSA-N
MW344.79 g/mol
LogP3.10
Rot. Bonds7

About N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide

N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide (PubChem CID 106083157) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
PubChem CID106083157
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide
SMILESCNCCCCS(=O)(=O)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16ClF3N2O2S/c1-17-4-2-3-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3
InChIKeyGBVZDXHHOCCKOH-UHFFFAOYSA-N
XLogP3.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141118
2-chloro-N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 107652535
N-[3-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 116700910
3-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120707228
N-[3-chloro-5-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 116700912
N-(4-chlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106060812
N-(3-bromo-4-chlorophenyl)-4-(methylamino)butane-1-sulfonamide
CID 114141645
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
N-(3,4-dichlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106059504
4-(methylamino)-N-[2-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 106057256
N-(3-chloro-4-methoxyphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106047989

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide (CID 106083157) is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide is CNCCCCS(=O)(=O)Nc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
The InChIKey is GBVZDXHHOCCKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O2S/c1-17-4-2-3-5-21(19,20)18-11-7-9(12(14,15)16)6-10(13)8-11/h6-8,17-18H,2-5H2,1H3.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide?
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide has a molecular weight of 344.79 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1-sulfonamide is sourced from PubChem (CID 106083157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).