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

C17H14ClFN2O2S2 — CID 11710994

IUPAC3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C17H14ClFN2O2S2/c1-11-15(18)3-2-4-16(11)25(22,23)21-17-20-14(10-24-17)9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyVHNVCSIUJCFOBC-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.64
Rot. Bonds5

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

3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11710994) has the molecular formula C17H14ClFN2O2S2 and a molecular weight of 396.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
PubChem CID11710994
Molecular FormulaC17H14ClFN2O2S2
Molecular Weight396.90 g/mol
Exact Mass396.02
IUPAC Name3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2ccc(F)cc2)cs1
InChIInChI=1S/C17H14ClFN2O2S2/c1-11-15(18)3-2-4-16(11)25(22,23)21-17-20-14(10-24-17)9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyVHNVCSIUJCFOBC-UHFFFAOYSA-N
XLogP4.64
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.64
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-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide (CID 11710994) is 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cc2ccc(F)cc2)cs1.
What is the InChIKey of 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is VHNVCSIUJCFOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S2/c1-11-15(18)3-2-4-16(11)25(22,23)21-17-20-14(10-24-17)9-12-5-7-13(19)8-6-12/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 4.64, 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-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).