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

C22H25N3O5S2 — CID 42950850

IUPACN-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H25N3O5S2/c1-3-29-18-12-11-15(14-19(18)30-4-2)32(27,28)25-13-7-9-17(25)21(26)24-22-23-16-8-5-6-10-20(16)31-22/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3,(H,23,24,26)
InChIKeyKRRCVISMERDAHA-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.89
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 42950850) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID42950850
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1OCC
InChIInChI=1S/C22H25N3O5S2/c1-3-29-18-12-11-15(14-19(18)30-4-2)32(27,28)25-13-7-9-17(25)21(26)24-22-23-16-8-5-6-10-20(16)31-22/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3,(H,23,24,26)
InChIKeyKRRCVISMERDAHA-UHFFFAOYSA-N
XLogP3.89
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827733
methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052543
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827643
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 30261597
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 108802688
(2S)-N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40860794

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 42950850) is N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1OCC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KRRCVISMERDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-3-29-18-12-11-15(14-19(18)30-4-2)32(27,28)25-13-7-9-17(25)21(26)24-22-23-16-8-5-6-10-20(16)31-22/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3,(H,23,24,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 42950850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).