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

C17H13ClF2N2O2S2 — CID 87756571

IUPAC3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C17H13ClF2N2O2S2/c1-10-15(18)3-2-4-16(10)26(23,24)22-17-21-14(9-25-17)7-11-5-12(19)8-13(20)6-11/h2-6,8-9H,7H2,1H3,(H,21,22)
InChIKeyAGSOQGMVRXPATR-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.77
Rot. Bonds5

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

3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 87756571) has the molecular formula C17H13ClF2N2O2S2 and a molecular weight of 414.89 g/mol. Its IUPAC name is 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID87756571
Molecular FormulaC17H13ClF2N2O2S2
Molecular Weight414.89 g/mol
Exact Mass414.01
IUPAC Name3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C17H13ClF2N2O2S2/c1-10-15(18)3-2-4-16(10)26(23,24)22-17-21-14(9-25-17)7-11-5-12(19)8-13(20)6-11/h2-6,8-9H,7H2,1H3,(H,21,22)
InChIKeyAGSOQGMVRXPATR-UHFFFAOYSA-N
XLogP4.77
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 87756571) is 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2cc(F)cc(F)c2)cs1.
What is the InChIKey of 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is AGSOQGMVRXPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O2S2/c1-10-15(18)3-2-4-16(10)26(23,24)22-17-21-14(9-25-17)7-11-5-12(19)8-13(20)6-11/h2-6,8-9H,7H2,1H3,(H,21,22).
What are the key properties of 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 414.89 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(3,5-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 87756571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).