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

C16H17ClFN3O3S2 — CID 134477268

IUPAC5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H17ClFN3O3S2/c17-12-7-15(26(23,24)21-16-19-5-6-25-16)13(18)8-14(12)20-9-10-1-3-11(22)4-2-10/h5-8,10,20H,1-4,9H2,(H,19,21)
InChIKeyOCJNALOVLBONTF-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.91
Rot. Bonds6

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

5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477268) has the molecular formula C16H17ClFN3O3S2 and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477268
Molecular FormulaC16H17ClFN3O3S2
Molecular Weight417.92 g/mol
Exact Mass417.04
IUPAC Name5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C16H17ClFN3O3S2/c17-12-7-15(26(23,24)21-16-19-5-6-25-16)13(18)8-14(12)20-9-10-1-3-11(22)4-2-10/h5-8,10,20H,1-4,9H2,(H,19,21)
InChIKeyOCJNALOVLBONTF-UHFFFAOYSA-N
XLogP3.91
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477268) is 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OCJNALOVLBONTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3S2/c17-12-7-15(26(23,24)21-16-19-5-6-25-16)13(18)8-14(12)20-9-10-1-3-11(22)4-2-10/h5-8,10,20H,1-4,9H2,(H,19,21).
What are the key properties of 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 417.92 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(4-oxocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).