4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide

C21H21FN4O3S2 — CID 90619406

IUPAC4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NCC1CCCN1c1nccs1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H21FN4O3S2/c22-18-5-1-2-6-19(18)31(28,29)25-16-9-7-15(8-10-16)20(27)24-14-17-4-3-12-26(17)21-23-11-13-30-21/h1-2,5-11,13,17,25H,3-4,12,14H2,(H,24,27)
InChIKeyCBVCUTVOVQRMPH-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.48
Rot. Bonds7

About 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide

4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide (PubChem CID 90619406) has the molecular formula C21H21FN4O3S2 and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
PubChem CID90619406
Molecular FormulaC21H21FN4O3S2
Molecular Weight460.56 g/mol
Exact Mass460.10
IUPAC Name4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NCC1CCCN1c1nccs1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H21FN4O3S2/c22-18-5-1-2-6-19(18)31(28,29)25-16-9-7-15(8-10-16)20(27)24-14-17-4-3-12-26(17)21-23-11-13-30-21/h1-2,5-11,13,17,25H,3-4,12,14H2,(H,24,27)
InChIKeyCBVCUTVOVQRMPH-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide (CID 90619406) is 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide is O=C(NCC1CCCN1c1nccs1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is CBVCUTVOVQRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S2/c22-18-5-1-2-6-19(18)31(28,29)25-16-9-7-15(8-10-16)20(27)24-14-17-4-3-12-26(17)21-23-11-13-30-21/h1-2,5-11,13,17,25H,3-4,12,14H2,(H,24,27).
What are the key properties of 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide?
4-[(2-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 4-[(2-fluorophenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 90619406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).