N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H26FN3O3S2 — CID 16827985

IUPACN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C27H26FN3O3S2/c1-2-19-10-15-23-25(17-19)35-27(29-23)30(18-20-7-4-3-5-8-20)26(32)24-9-6-16-31(24)36(33,34)22-13-11-21(28)12-14-22/h3-5,7-8,10-15,17,24H,2,6,9,16,18H2,1H3
InChIKeyOTIORFWSIQKDCR-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.38
Rot. Bonds7

About N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827985) has the molecular formula C27H26FN3O3S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827985
Molecular FormulaC27H26FN3O3S2
Molecular Weight523.66 g/mol
Exact Mass523.14
IUPAC NameN-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C27H26FN3O3S2/c1-2-19-10-15-23-25(17-19)35-27(29-23)30(18-20-7-4-3-5-8-20)26(32)24-9-6-16-31(24)36(33,34)22-13-11-21(28)12-14-22/h3-5,7-8,10-15,17,24H,2,6,9,16,18H2,1H3
InChIKeyOTIORFWSIQKDCR-UHFFFAOYSA-N
XLogP5.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862580
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827933
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16925014
1-(benzenesulfonyl)-N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862579
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862578
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 16925021
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16828004
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827935
1-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 16862626
(2R)-N-(furan-2-ylmethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40922745
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 16827999
(2R)-N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 51451929

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827985) is N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CCc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OTIORFWSIQKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S2/c1-2-19-10-15-23-25(17-19)35-27(29-23)30(18-20-7-4-3-5-8-20)26(32)24-9-6-16-31(24)36(33,34)22-13-11-21(28)12-14-22/h3-5,7-8,10-15,17,24H,2,6,9,16,18H2,1H3.
What are the key properties of N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).