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

C19H18FN3O3S2 — CID 16827403

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-12-7-9-13(10-8-12)28(25,26)23-11-3-5-15(23)18(24)22-19-21-17-14(20)4-2-6-16(17)27-19/h2,4,6-10,15H,3,5,11H2,1H3,(H,21,22,24)
InChIKeyQCCKBTMJGYTPCV-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.54
Rot. Bonds4

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16827403) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16827403
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(F)cccc3s2)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-12-7-9-13(10-8-12)28(25,26)23-11-3-5-15(23)18(24)22-19-21-17-14(20)4-2-6-16(17)27-19/h2,4,6-10,15H,3,5,11H2,1H3,(H,21,22,24)
InChIKeyQCCKBTMJGYTPCV-UHFFFAOYSA-N
XLogP3.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796
(2R)-N-(4-fluoro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 27545897
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
1-(4-chlorophenyl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827733
1-(4-methylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827360
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 39189814
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24644596
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827314
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16827403) is N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(F)cccc3s2)cc1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QCCKBTMJGYTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-12-7-9-13(10-8-12)28(25,26)23-11-3-5-15(23)18(24)22-19-21-17-14(20)4-2-6-16(17)27-19/h2,4,6-10,15H,3,5,11H2,1H3,(H,21,22,24).
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16827403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).