(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C23H22Cl2N2O4S2 — CID 118413745

IUPAC(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(COc2ccc(Cl)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H22Cl2N2O4S2/c24-18-7-9-19(10-8-18)31-15-17-5-3-16(4-6-17)14-26-23(28)20-2-1-13-27(20)33(29,30)22-12-11-21(25)32-22/h3-12,20H,1-2,13-15H2,(H,26,28)/t20-/m0/s1
InChIKeyUHSXEGIQDLAJCV-FQEVSTJZSA-N
MW525.48 g/mol
LogP5.10
Rot. Bonds8

About (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118413745) has the molecular formula C23H22Cl2N2O4S2 and a molecular weight of 525.48 g/mol. Its IUPAC name is (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118413745
Molecular FormulaC23H22Cl2N2O4S2
Molecular Weight525.48 g/mol
Exact Mass524.04
IUPAC Name(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(COc2ccc(Cl)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C23H22Cl2N2O4S2/c24-18-7-9-19(10-8-18)31-15-17-5-3-16(4-6-17)14-26-23(28)20-2-1-13-27(20)33(29,30)22-12-11-21(25)32-22/h3-12,20H,1-2,13-15H2,(H,26,28)/t20-/m0/s1
InChIKeyUHSXEGIQDLAJCV-FQEVSTJZSA-N
XLogP5.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[(3-fluorophenoxy)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413690
(2S)-N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413784
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158995990
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 118413745) is (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ccc(COc2ccc(Cl)cc2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UHSXEGIQDLAJCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S2/c24-18-7-9-19(10-8-18)31-15-17-5-3-16(4-6-17)14-26-23(28)20-2-1-13-27(20)33(29,30)22-12-11-21(25)32-22/h3-12,20H,1-2,13-15H2,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118413745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).