4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H13ClFN3O2S3 — CID 134602248

IUPAC4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClFN3O2S3/c17-11-8-14(26(22,23)21-16-20-6-7-24-16)12(18)9-13(11)25-15(19)10-4-2-1-3-5-10/h1-9,15H,19H2,(H,20,21)/t15-/m1/s1
InChIKeyHHUZACHMEJYPQW-OAHLLOKOSA-N
MW429.95 g/mol
LogP4.49
Rot. Bonds6

About 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134602248) has the molecular formula C16H13ClFN3O2S3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134602248
Molecular FormulaC16H13ClFN3O2S3
Molecular Weight429.95 g/mol
Exact Mass428.98
IUPAC Name4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClFN3O2S3/c17-11-8-14(26(22,23)21-16-20-6-7-24-16)12(18)9-13(11)25-15(19)10-4-2-1-3-5-10/h1-9,15H,19H2,(H,20,21)/t15-/m1/s1
InChIKeyHHUZACHMEJYPQW-OAHLLOKOSA-N
XLogP4.49
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134602248) is 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1.
What is the InChIKey of 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HHUZACHMEJYPQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S3/c17-11-8-14(26(22,23)21-16-20-6-7-24-16)12(18)9-13(11)25-15(19)10-4-2-1-3-5-10/h1-9,15H,19H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 429.95 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134602248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).