N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C21H23N3O4S2 — CID 16827690

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(OC)cc3)nc12
InChIInChI=1S/C21H23N3O4S2/c1-3-14-6-4-8-18-19(14)22-21(29-18)23-20(25)17-7-5-13-24(17)30(26,27)16-11-9-15(28-2)10-12-16/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H,22,23,25)
InChIKeyNWHMDHHSFIHELE-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.66
Rot. Bonds6

About N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827690) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827690
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(OC)cc3)nc12
InChIInChI=1S/C21H23N3O4S2/c1-3-14-6-4-8-18-19(14)22-21(29-18)23-20(25)17-7-5-13-24(17)30(26,27)16-11-9-15(28-2)10-12-16/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H,22,23,25)
InChIKeyNWHMDHHSFIHELE-UHFFFAOYSA-N
XLogP3.66
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827733
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827627
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 16825437
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16925114
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827690) is N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is CCc1cccc2sc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(OC)cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is NWHMDHHSFIHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-3-14-6-4-8-18-19(14)22-21(29-18)23-20(25)17-7-5-13-24(17)30(26,27)16-11-9-15(28-2)10-12-16/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H,22,23,25).
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).