N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C25H23N3O4S2 — CID 16827643

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-32-17-12-14-18(15-13-17)34(30,31)28-16-6-10-22(28)24(29)26-20-8-3-2-7-19(20)25-27-21-9-4-5-11-23(21)33-25/h2-5,7-9,11-15,22H,6,10,16H2,1H3,(H,26,29)
InChIKeyXYOGZZXWDCQWIF-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.76
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827643) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827643
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-32-17-12-14-18(15-13-17)34(30,31)28-16-6-10-22(28)24(29)26-20-8-3-2-7-19(20)25-27-21-9-4-5-11-23(21)33-25/h2-5,7-9,11-15,22H,6,10,16H2,1H3,(H,26,29)
InChIKeyXYOGZZXWDCQWIF-UHFFFAOYSA-N
XLogP4.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794
(2R)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40878885
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 136623743
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
(2R)-N-(1,3-dioxoisoindol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40924024
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)pyrrolidine-2-carboxamide
CID 40924062
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 26857146
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827643) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XYOGZZXWDCQWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-32-17-12-14-18(15-13-17)34(30,31)28-16-6-10-22(28)24(29)26-20-8-3-2-7-19(20)25-27-21-9-4-5-11-23(21)33-25/h2-5,7-9,11-15,22H,6,10,16H2,1H3,(H,26,29).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).