3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C19H18ClFN2O3S2 — CID 11655108

IUPAC3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-17(20)3-2-4-18(12)28(25,26)23-19-22-15(11-27-19)10-16(24)9-13-5-7-14(21)8-6-13/h2-8,11,16,24H,9-10H2,1H3,(H,22,23)
InChIKeyBAFBXOIRMKNKMQ-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.19
Rot. Bonds7

About 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11655108) has the molecular formula C19H18ClFN2O3S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11655108
Molecular FormulaC19H18ClFN2O3S2
Molecular Weight440.95 g/mol
Exact Mass440.04
IUPAC Name3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2)cs1
InChIInChI=1S/C19H18ClFN2O3S2/c1-12-17(20)3-2-4-18(12)28(25,26)23-19-22-15(11-27-19)10-16(24)9-13-5-7-14(21)8-6-13/h2-8,11,16,24H,9-10H2,1H3,(H,22,23)
InChIKeyBAFBXOIRMKNKMQ-UHFFFAOYSA-N
XLogP4.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-[4-(2-hydroxybutyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 11523445
3-chloro-N-[4-[3-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11539844
3-chloro-N-[4-[(3,5-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11553764
3-chloro-N-[4-[(4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11582346
3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11603994
3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11662305
3-chloro-N-[4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11669512
3-chloro-N-[4-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11690531
3-chloro-N-[4-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11705007
3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11710994
3-chloro-N-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11719598
3-chloro-N-[4-[2-(2-fluoroethoxy)ethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 87499545

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11655108) is 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(O)Cc2ccc(F)cc2)cs1.
What is the InChIKey of 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is BAFBXOIRMKNKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3S2/c1-12-17(20)3-2-4-18(12)28(25,26)23-19-22-15(11-27-19)10-16(24)9-13-5-7-14(21)8-6-13/h2-8,11,16,24H,9-10H2,1H3,(H,22,23).
What are the key properties of 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-(4-fluorophenyl)-2-hydroxypropyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11655108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).