tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C22H23Cl2F3N2O5S — CID 164862583

IUPACtert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H23Cl2F3N2O5S/c1-21(2,3)34-20(30)29-11-16(13-4-9-17(23)18(24)10-13)19(12-29)28-35(31,32)15-7-5-14(6-8-15)33-22(25,26)27/h4-10,16,19,28H,11-12H2,1-3H3
InChIKeySWBHEHXFFRCCEL-UHFFFAOYSA-N
MW555.40 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 164862583) has the molecular formula C22H23Cl2F3N2O5S and a molecular weight of 555.40 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID164862583
Molecular FormulaC22H23Cl2F3N2O5S
Molecular Weight555.40 g/mol
Exact Mass554.07
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H23Cl2F3N2O5S/c1-21(2,3)34-20(30)29-11-16(13-4-9-17(23)18(24)10-13)19(12-29)28-35(31,32)15-7-5-14(6-8-15)33-22(25,26)27/h4-10,16,19,28H,11-12H2,1-3H3
InChIKeySWBHEHXFFRCCEL-UHFFFAOYSA-N
XLogP5.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.40
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
CID 170432755
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170049610
tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 157328093
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 164862583) is tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is SWBHEHXFFRCCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O5S/c1-21(2,3)34-20(30)29-11-16(13-4-9-17(23)18(24)10-13)19(12-29)28-35(31,32)15-7-5-14(6-8-15)33-22(25,26)27/h4-10,16,19,28H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 555.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164862583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).