N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C18H19F3N2O3S — CID 78836615

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C18H19F3N2O3S/c1-13-12-14(8-9-15(13)23-10-4-5-11-23)22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyOJQMRDROTQNGNC-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.29
Rot. Bonds5

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 78836615) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID78836615
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C18H19F3N2O3S/c1-13-12-14(8-9-15(13)23-10-4-5-11-23)22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,12,22H,4-5,10-11H2,1H3
InChIKeyOJQMRDROTQNGNC-UHFFFAOYSA-N
XLogP4.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296035
2,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 78828374
N-(3-piperidin-1-ylsulfonylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31064984
2-(azocan-1-yl)-5-[(2-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055335
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3841687
2,2-dimethyl-N-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 35185568
methyl 2-methoxy-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoate
CID 3811980
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
N-(4-fluoro-2-methylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 18148145
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
N-methyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 3715374

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 78836615) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is OJQMRDROTQNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-13-12-14(8-9-15(13)23-10-4-5-11-23)22-27(24,25)17-7-3-2-6-16(17)26-18(19,20)21/h2-3,6-9,12,22H,4-5,10-11H2,1H3.
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 78836615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).