3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide

C21H22FN3O3S2 — CID 23442586

IUPAC3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCN(C)S(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3O3S2/c1-15-7-3-4-10-18(15)20(26)19-14-24-21(29-19)23-11-6-12-25(2)30(27,28)17-9-5-8-16(22)13-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24)
InChIKeyIMUTTXMTIODVAP-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.94
Rot. Bonds9

About 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide

3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 23442586) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
PubChem CID23442586
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCN(C)S(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3O3S2/c1-15-7-3-4-10-18(15)20(26)19-14-24-21(29-19)23-11-6-12-25(2)30(27,28)17-9-5-8-16(22)13-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24)
InChIKeyIMUTTXMTIODVAP-UHFFFAOYSA-N
XLogP3.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide (CID 23442586) is 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCN(C)S(=O)(=O)c2cccc(F)c2)s1.
What is the InChIKey of 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is IMUTTXMTIODVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-15-7-3-4-10-18(15)20(26)19-14-24-21(29-19)23-11-6-12-25(2)30(27,28)17-9-5-8-16(22)13-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide?
3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 23442586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).