2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile

C19H18F3N3O2S — CID 133374221

IUPAC2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)16-5-8-18(15(11-16)12-23)24-13-14-3-6-17(7-4-14)28(26,27)25-9-1-2-10-25/h3-8,11,24H,1-2,9-10,13H2
InChIKeyNVJWCGMCXOFHEE-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.97
Rot. Bonds5

About 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133374221) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID133374221
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)16-5-8-18(15(11-16)12-23)24-13-14-3-6-17(7-4-14)28(26,27)25-9-1-2-10-25/h3-8,11,24H,1-2,9-10,13H2
InChIKeyNVJWCGMCXOFHEE-UHFFFAOYSA-N
XLogP3.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133374190
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133358464
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
2,6-dimethyl-4-[(4-piperidin-1-ylsulfonylphenyl)methylamino]pyridine-3-carbonitrile
CID 133396475
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
CID 133360550
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
2-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 108759228
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
N-[4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]furan-2-carboxamide
CID 133373372
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 133374221) is 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is NVJWCGMCXOFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)16-5-8-18(15(11-16)12-23)24-13-14-3-6-17(7-4-14)28(26,27)25-9-1-2-10-25/h3-8,11,24H,1-2,9-10,13H2.
What are the key properties of 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 409.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133374221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).