3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide

C21H21FN4O3S2 — CID 90619424

IUPAC3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NCC1CCCN1c1nccs1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H21FN4O3S2/c22-16-5-2-8-19(13-16)31(28,29)25-17-6-1-4-15(12-17)20(27)24-14-18-7-3-10-26(18)21-23-9-11-30-21/h1-2,4-6,8-9,11-13,18,25H,3,7,10,14H2,(H,24,27)
InChIKeyYPCCCEMGKKDHED-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.48
Rot. Bonds7

About 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide

3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 90619424) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
PubChem CID90619424
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NCC1CCCN1c1nccs1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H21FN4O3S2/c22-16-5-2-8-19(13-16)31(28,29)25-17-6-1-4-15(12-17)20(27)24-14-18-7-3-10-26(18)21-23-9-11-30-21/h1-2,4-6,8-9,11-13,18,25H,3,7,10,14H2,(H,24,27)
InChIKeyYPCCCEMGKKDHED-UHFFFAOYSA-N
XLogP3.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
CID 90619406
3-pyridin-2-yloxy-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
CID 90633137
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619416
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
CID 90618979
3-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619408
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 90619300
2-(2-fluorophenoxy)-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619345
5-methyl-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
CID 90619538
N-benzyl-3-[(3-fluorophenyl)sulfamoyl]benzamide
CID 109064538
4-[(3-methylphenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 90619813
2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
CID 90619405
3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
CID 99874628

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide (CID 90619424) is 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide is O=C(NCC1CCCN1c1nccs1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is YPCCCEMGKKDHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c22-16-5-2-8-19(13-16)31(28,29)25-17-6-1-4-15(12-17)20(27)24-14-18-7-3-10-26(18)21-23-9-11-30-21/h1-2,4-6,8-9,11-13,18,25H,3,7,10,14H2,(H,24,27).
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 90619424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).