(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C23H20ClF3N2O5S2 — CID 118413611

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2cccc(OC(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H20ClF3N2O5S2/c24-20-9-10-21(35-20)36(31,32)29-11-3-8-19(29)22(30)28-14-15-4-1-5-16(12-15)33-17-6-2-7-18(13-17)34-23(25,26)27/h1-2,4-7,9-10,12-13,19H,3,8,11,14H2,(H,28,30)/t19-/m0/s1
InChIKeyUKPOOCKHWWANJX-IBGZPJMESA-N
MW561.00 g/mol
LogP5.56
Rot. Bonds8

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118413611) has the molecular formula C23H20ClF3N2O5S2 and a molecular weight of 561.00 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118413611
Molecular FormulaC23H20ClF3N2O5S2
Molecular Weight561.00 g/mol
Exact Mass560.05
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Oc2cccc(OC(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H20ClF3N2O5S2/c24-20-9-10-21(35-20)36(31,32)29-11-3-8-19(29)22(30)28-14-15-4-1-5-16(12-15)33-17-6-2-7-18(13-17)34-23(25,26)27/h1-2,4-7,9-10,12-13,19H,3,8,11,14H2,(H,28,30)/t19-/m0/s1
InChIKeyUKPOOCKHWWANJX-IBGZPJMESA-N
XLogP5.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[(3-fluorophenoxy)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413690
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
(2S)-N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413784
(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide
CID 144650626
(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413767
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2,4-difluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413771

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118413611) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Oc2cccc(OC(F)(F)F)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UKPOOCKHWWANJX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClF3N2O5S2/c24-20-9-10-21(35-20)36(31,32)29-11-3-8-19(29)22(30)28-14-15-4-1-5-16(12-15)33-17-6-2-7-18(13-17)34-23(25,26)27/h1-2,4-7,9-10,12-13,19H,3,8,11,14H2,(H,28,30)/t19-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 561.00 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118413611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).