1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C20H20ClN3O4S2 — CID 16827733

IUPAC1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCOc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H20ClN3O4S2/c1-2-28-16-6-3-7-17-18(16)22-20(29-17)23-19(25)15-5-4-12-24(15)30(26,27)14-10-8-13(21)9-11-14/h3,6-11,15H,2,4-5,12H2,1H3,(H,22,23,25)
InChIKeyHCQBKNJIWVEFOR-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.14
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16827733) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID16827733
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCOc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H20ClN3O4S2/c1-2-28-16-6-3-7-17-18(16)22-20(29-17)23-19(25)15-5-4-12-24(15)30(26,27)14-10-8-13(21)9-11-14/h3,6-11,15H,2,4-5,12H2,1H3,(H,22,23,25)
InChIKeyHCQBKNJIWVEFOR-UHFFFAOYSA-N
XLogP4.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42950850
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828488
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934057
(3S)-1-(2-amino-2-oxoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92627037
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16828646
(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 100529228
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 42092272

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16827733) is 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CCOc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is HCQBKNJIWVEFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-2-28-16-6-3-7-17-18(16)22-20(29-17)23-19(25)15-5-4-12-24(15)30(26,27)14-10-8-13(21)9-11-14/h3,6-11,15H,2,4-5,12H2,1H3,(H,22,23,25).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).