2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide

C14H15ClF2N2O3S2 — CID 87756492

IUPAC2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2cc(F)c(F)cc2Cl)n1
InChIInChI=1S/C14H15ClF2N2O3S2/c1-3-14(20,4-2)12-7-23-13(18-12)19-24(21,22)11-6-10(17)9(16)5-8(11)15/h5-7,20H,3-4H2,1-2H3,(H,18,19)
InChIKeyPJHOTYJUJQVFOM-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.88
Rot. Bonds6

About 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide

2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 87756492) has the molecular formula C14H15ClF2N2O3S2 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID87756492
Molecular FormulaC14H15ClF2N2O3S2
Molecular Weight396.87 g/mol
Exact Mass396.02
IUPAC Name2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESCCC(O)(CC)c1csc(NS(=O)(=O)c2cc(F)c(F)cc2Cl)n1
InChIInChI=1S/C14H15ClF2N2O3S2/c1-3-14(20,4-2)12-7-23-13(18-12)19-24(21,22)11-6-10(17)9(16)5-8(11)15/h5-7,20H,3-4H2,1-2H3,(H,18,19)
InChIKeyPJHOTYJUJQVFOM-UHFFFAOYSA-N
XLogP3.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 87756492) is 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide is CCC(O)(CC)c1csc(NS(=O)(=O)c2cc(F)c(F)cc2Cl)n1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is PJHOTYJUJQVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O3S2/c1-3-14(20,4-2)12-7-23-13(18-12)19-24(21,22)11-6-10(17)9(16)5-8(11)15/h5-7,20H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide?
2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 396.87 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[4-(3-hydroxypentan-3-yl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 87756492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).