(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

C17H19ClN2O5S2 — CID 51648877

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H19ClN2O5S2/c1-24-13-6-5-11(10-14(13)25-2)19-17(21)12-4-3-9-20(12)27(22,23)16-8-7-15(18)26-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyOSNYYDINRGIISO-LBPRGKRZSA-N
MW430.94 g/mol
LogP3.21
Rot. Bonds6

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 51648877) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID51648877
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1OC
InChIInChI=1S/C17H19ClN2O5S2/c1-24-13-6-5-11(10-14(13)25-2)19-17(21)12-4-3-9-20(12)27(22,23)16-8-7-15(18)26-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyOSNYYDINRGIISO-LBPRGKRZSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25496985
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 16830844
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 51646909
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 25303397
N-[3-(2-amino-2-oxoethoxy)phenyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 24669179
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide (CID 51648877) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1OC.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is OSNYYDINRGIISO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c1-24-13-6-5-11(10-14(13)25-2)19-17(21)12-4-3-9-20(12)27(22,23)16-8-7-15(18)26-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 3.21, 6 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-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51648877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).