(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C22H20ClFN2O4S2 — CID 118413736

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClFN2O4S2/c23-20-10-11-21(31-20)32(28,29)26-12-2-5-19(26)22(27)25-14-15-6-8-17(9-7-15)30-18-4-1-3-16(24)13-18/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,25,27)/t19-/m0/s1
InChIKeyRXLMCWJRFINXCV-IBGZPJMESA-N
MW495.00 g/mol
LogP4.80
Rot. Bonds7

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118413736) has the molecular formula C22H20ClFN2O4S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118413736
Molecular FormulaC22H20ClFN2O4S2
Molecular Weight495.00 g/mol
Exact Mass494.05
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClFN2O4S2/c23-20-10-11-21(31-20)32(28,29)26-12-2-5-19(26)22(27)25-14-15-6-8-17(9-7-15)30-18-4-1-3-16(24)13-18/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,25,27)/t19-/m0/s1
InChIKeyRXLMCWJRFINXCV-IBGZPJMESA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
(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
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413767
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2,4-difluoro-3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413771
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylazetidin-2-yl]-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 162119513

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118413736) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RXLMCWJRFINXCV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClFN2O4S2/c23-20-10-11-21(31-20)32(28,29)26-12-2-5-19(26)22(27)25-14-15-6-8-17(9-7-15)30-18-4-1-3-16(24)13-18/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,25,27)/t19-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118413736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).