(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate

C19H17F2N2O3S- — CID 6973014

IUPAC(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c20-19(21)27-13-9-7-12(8-10-13)22-15-5-2-1-4-14(15)17(24)23-11-3-6-16(23)18(25)26/h1-2,4-5,7-10,16,19,22H,3,6,11H2,(H,25,26)/p-1/t16-/m0/s1
InChIKeyNPZMMQFKSWIHEH-INIZCTEOSA-M
MW391.42 g/mol
LogP3.10
Rot. Bonds6

About (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate

(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 6973014) has the molecular formula C19H17F2N2O3S- and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
PubChem CID6973014
Molecular FormulaC19H17F2N2O3S-
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1CCCN1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3S/c20-19(21)27-13-9-7-12(8-10-13)22-15-5-2-1-4-14(15)17(24)23-11-3-6-16(23)18(25)26/h1-2,4-5,7-10,16,19,22H,3,6,11H2,(H,25,26)/p-1/t16-/m0/s1
InChIKeyNPZMMQFKSWIHEH-INIZCTEOSA-M
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55520479
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 2313287
N-[4-(difluoromethylsulfanyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78773608
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate (CID 6973014) is (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1C(=O)c1ccccc1Nc1ccc(SC(F)F)cc1.
What is the InChIKey of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is NPZMMQFKSWIHEH-INIZCTEOSA-M. The full InChI is InChI=1S/C19H18F2N2O3S/c20-19(21)27-13-9-7-12(8-10-13)22-15-5-2-1-4-14(15)17(24)23-11-3-6-16(23)18(25)26/h1-2,4-5,7-10,16,19,22H,3,6,11H2,(H,25,26)/p-1/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate?
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 6973014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).