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

C19H18F2N2O3S — CID 1184280

IUPAC(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
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)/t16-/m0/s1
InChIKeyNPZMMQFKSWIHEH-INIZCTEOSA-N
MW392.43 g/mol
LogP4.43
Rot. Bonds6

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

(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 1184280) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID1184280
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
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)/t16-/m0/s1
InChIKeyNPZMMQFKSWIHEH-INIZCTEOSA-N
XLogP4.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
CID 6973014
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
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
N-[4-(difluoromethylsulfanyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78773608
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
N-[2-(cyclopropanecarbonylamino)ethyl]-2-[4-(difluoromethylsulfanyl)anilino]benzamide
CID 112767631
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid (CID 1184280) is (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid 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-carboxylic acid?
The InChIKey is NPZMMQFKSWIHEH-INIZCTEOSA-N. 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)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 392.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 1184280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).