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

C17H14ClFN2O3S2 — CID 11603994

IUPAC3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-3-7-15(10)26(23,24)21-17-20-14(9-25-17)16(22)11-4-2-5-12(19)8-11/h2-9,16,22H,1H3,(H,20,21)
InChIKeyCHALKOLCGOJWPQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.13
Rot. Bonds5

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

3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11603994) has the molecular formula C17H14ClFN2O3S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11603994
Molecular FormulaC17H14ClFN2O3S2
Molecular Weight412.90 g/mol
Exact Mass412.01
IUPAC Name3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(F)c2)cs1
InChIInChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-3-7-15(10)26(23,24)21-17-20-14(9-25-17)16(22)11-4-2-5-12(19)8-11/h2-9,16,22H,1H3,(H,20,21)
InChIKeyCHALKOLCGOJWPQ-UHFFFAOYSA-N
XLogP4.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11603994) is 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cccc(F)c2)cs1.
What is the InChIKey of 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is CHALKOLCGOJWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S2/c1-10-13(18)6-3-7-15(10)26(23,24)21-17-20-14(9-25-17)16(22)11-4-2-5-12(19)8-11/h2-9,16,22H,1H3,(H,20,21).
What are the key properties of 3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.13, 5 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-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11603994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).