(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C22H21Cl2N3O4S2 — CID 118413767

IUPAC(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(COc2cncc(Cl)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21Cl2N3O4S2/c23-17-10-18(13-25-12-17)31-14-16-5-3-15(4-6-16)11-26-22(28)19-2-1-9-27(19)33(29,30)21-8-7-20(24)32-21/h3-8,10,12-13,19H,1-2,9,11,14H2,(H,26,28)/t19-/m0/s1
InChIKeyUFRYBMWXXKPTPE-IBGZPJMESA-N
MW526.47 g/mol
LogP4.50
Rot. Bonds8

About (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118413767) has the molecular formula C22H21Cl2N3O4S2 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118413767
Molecular FormulaC22H21Cl2N3O4S2
Molecular Weight526.47 g/mol
Exact Mass525.04
IUPAC Name(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(COc2cncc(Cl)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21Cl2N3O4S2/c23-17-10-18(13-25-12-17)31-14-16-5-3-15(4-6-16)11-26-22(28)19-2-1-9-27(19)33(29,30)21-8-7-20(24)32-21/h3-8,10,12-13,19H,1-2,9,11,14H2,(H,26,28)/t19-/m0/s1
InChIKeyUFRYBMWXXKPTPE-IBGZPJMESA-N
XLogP4.50
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 118413767) is (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ccc(COc2cncc(Cl)c2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is UFRYBMWXXKPTPE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S2/c23-17-10-18(13-25-12-17)31-14-16-5-3-15(4-6-16)11-26-22(28)19-2-1-9-27(19)33(29,30)21-8-7-20(24)32-21/h3-8,10,12-13,19H,1-2,9,11,14H2,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118413767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).