6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

C21H25ClFN5O2S2 — CID 146430403

IUPAC6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCN(Cc1cccc(F)c1CNc1ncc(S(=O)(=O)Nc2cscn2)cc1Cl)C(C)(C)C
InChIInChI=1S/C21H25ClFN5O2S2/c1-21(2,3)28(4)11-14-6-5-7-18(23)16(14)10-25-20-17(22)8-15(9-24-20)32(29,30)27-19-12-31-13-26-19/h5-9,12-13,27H,10-11H2,1-4H3,(H,24,25)
InChIKeyYXZXPTVHXDVRBA-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.97
Rot. Bonds8

About 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide

6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (PubChem CID 146430403) has the molecular formula C21H25ClFN5O2S2 and a molecular weight of 498.05 g/mol. Its IUPAC name is 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
PubChem CID146430403
Molecular FormulaC21H25ClFN5O2S2
Molecular Weight498.05 g/mol
Exact Mass497.11
IUPAC Name6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
SMILESCN(Cc1cccc(F)c1CNc1ncc(S(=O)(=O)Nc2cscn2)cc1Cl)C(C)(C)C
InChIInChI=1S/C21H25ClFN5O2S2/c1-21(2,3)28(4)11-14-6-5-7-18(23)16(14)10-25-20-17(22)8-15(9-24-20)32(29,30)27-19-12-31-13-26-19/h5-9,12-13,27H,10-11H2,1-4H3,(H,24,25)
InChIKeyYXZXPTVHXDVRBA-UHFFFAOYSA-N
XLogP4.97
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide (CID 146430403) is 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is CN(Cc1cccc(F)c1CNc1ncc(S(=O)(=O)Nc2cscn2)cc1Cl)C(C)(C)C.
What is the InChIKey of 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is YXZXPTVHXDVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2S2/c1-21(2,3)28(4)11-14-6-5-7-18(23)16(14)10-25-20-17(22)8-15(9-24-20)32(29,30)27-19-12-31-13-26-19/h5-9,12-13,27H,10-11H2,1-4H3,(H,24,25).
What are the key properties of 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide?
6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 498.05 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-chloro-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 146430403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).