3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

C17H13Cl2FN2O3S2 — CID 11662305

IUPAC3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cc(F)cc(Cl)c2)cs1
InChIInChI=1S/C17H13Cl2FN2O3S2/c1-9-13(19)3-2-4-15(9)27(24,25)22-17-21-14(8-26-17)16(23)10-5-11(18)7-12(20)6-10/h2-8,16,23H,1H3,(H,21,22)
InChIKeyDKYUSXDNMPNPCH-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.78
Rot. Bonds5

About 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide

3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11662305) has the molecular formula C17H13Cl2FN2O3S2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11662305
Molecular FormulaC17H13Cl2FN2O3S2
Molecular Weight447.34 g/mol
Exact Mass445.97
IUPAC Name3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cc(F)cc(Cl)c2)cs1
InChIInChI=1S/C17H13Cl2FN2O3S2/c1-9-13(19)3-2-4-15(9)27(24,25)22-17-21-14(8-26-17)16(23)10-5-11(18)7-12(20)6-10/h2-8,16,23H,1H3,(H,21,22)
InChIKeyDKYUSXDNMPNPCH-UHFFFAOYSA-N
XLogP4.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.78
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-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11662305) is 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(O)c2cc(F)cc(Cl)c2)cs1.
What is the InChIKey of 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is DKYUSXDNMPNPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O3S2/c1-9-13(19)3-2-4-15(9)27(24,25)22-17-21-14(8-26-17)16(23)10-5-11(18)7-12(20)6-10/h2-8,16,23H,1H3,(H,21,22).
What are the key properties of 3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 447.34 g/mol, XLogP of 4.78, 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-chloro-5-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11662305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).