5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H19ClFN3O4S3 — CID 134477081

IUPAC5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H19ClFN3O4S3/c17-12-9-15(28(24,25)21-16-20-5-6-26-16)13(18)10-14(12)19-4-1-11-2-7-27(22,23)8-3-11/h5-6,9-11,19H,1-4,7-8H2,(H,20,21)
InChIKeyIRQCHFVTFWRVCS-UHFFFAOYSA-N
MW468.00 g/mol
LogP3.36
Rot. Bonds7

About 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477081) has the molecular formula C16H19ClFN3O4S3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477081
Molecular FormulaC16H19ClFN3O4S3
Molecular Weight468.00 g/mol
Exact Mass467.02
IUPAC Name5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H19ClFN3O4S3/c17-12-9-15(28(24,25)21-16-20-5-6-26-16)13(18)10-14(12)19-4-1-11-2-7-27(22,23)8-3-11/h5-6,9-11,19H,1-4,7-8H2,(H,20,21)
InChIKeyIRQCHFVTFWRVCS-UHFFFAOYSA-N
XLogP3.36
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477081) is 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S1(=O)CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IRQCHFVTFWRVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S3/c17-12-9-15(28(24,25)21-16-20-5-6-26-16)13(18)10-14(12)19-4-1-11-2-7-27(22,23)8-3-11/h5-6,9-11,19H,1-4,7-8H2,(H,20,21).
What are the key properties of 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 468.00 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(1,1-dioxothian-4-yl)ethylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).