2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride

C14H17Cl2F2N3O3S — CID 155026256

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
SMILESCN(C)S(=O)(=O)NC1C(F)CN(C(=O)Cl)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17Cl2F2N3O3S/c1-20(2)25(23,24)19-13-10(17)7-21(14(16)22)11(13)6-8-4-3-5-9(15)12(8)18/h3-5,10-11,13,19H,6-7H2,1-2H3
InChIKeyAIOODTUGOLHYRS-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride

2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride (PubChem CID 155026256) has the molecular formula C14H17Cl2F2N3O3S and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
PubChem CID155026256
Molecular FormulaC14H17Cl2F2N3O3S
Molecular Weight416.28 g/mol
Exact Mass415.03
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
SMILESCN(C)S(=O)(=O)NC1C(F)CN(C(=O)Cl)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C14H17Cl2F2N3O3S/c1-20(2)25(23,24)19-13-10(17)7-21(14(16)22)11(13)6-8-4-3-5-9(15)12(8)18/h3-5,10-11,13,19H,6-7H2,1-2H3
InChIKeyAIOODTUGOLHYRS-UHFFFAOYSA-N
XLogP2.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide
CID 176846349
(1R,3R,4R,5S)-2-(cyclobutanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(dimethylsulfamoylamino)-2-azabicyclo[3.1.0]hexane
CID 178179935
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride (CID 155026256) is 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride is CN(C)S(=O)(=O)NC1C(F)CN(C(=O)Cl)C1Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride?
The InChIKey is AIOODTUGOLHYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F2N3O3S/c1-20(2)25(23,24)19-13-10(17)7-21(14(16)22)11(13)6-8-4-3-5-9(15)12(8)18/h3-5,10-11,13,19H,6-7H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride?
2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride has a molecular weight of 416.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 155026256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).