N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

C23H26ClFN4O3S2 — CID 89493775

IUPACN-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)c(F)c1
InChIInChI=1S/C23H26ClFN4O3S2/c1-14-21(33-23(28-14)27-12-15-6-4-3-5-7-15)16-8-9-19(32-2)20(10-16)34(30,31)29-17-11-18(25)22(24)26-13-17/h8-11,13,15,29H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyGIWCWZPBOYBDNO-UHFFFAOYSA-N
MW525.07 g/mol
LogP6.11
Rot. Bonds8

About N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide

N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (PubChem CID 89493775) has the molecular formula C23H26ClFN4O3S2 and a molecular weight of 525.07 g/mol. Its IUPAC name is N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
PubChem CID89493775
Molecular FormulaC23H26ClFN4O3S2
Molecular Weight525.07 g/mol
Exact Mass524.11
IUPAC NameN-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)c(F)c1
InChIInChI=1S/C23H26ClFN4O3S2/c1-14-21(33-23(28-14)27-12-15-6-4-3-5-7-15)16-8-9-19(32-2)20(10-16)34(30,31)29-17-11-18(25)22(24)26-13-17/h8-11,13,15,29H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyGIWCWZPBOYBDNO-UHFFFAOYSA-N
XLogP6.11
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide (CID 89493775) is N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cnc(Cl)c(F)c1.
What is the InChIKey of N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
The InChIKey is GIWCWZPBOYBDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3S2/c1-14-21(33-23(28-14)27-12-15-6-4-3-5-7-15)16-8-9-19(32-2)20(10-16)34(30,31)29-17-11-18(25)22(24)26-13-17/h8-11,13,15,29H,3-7,12H2,1-2H3,(H,27,28).
What are the key properties of N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide?
N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide has a molecular weight of 525.07 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-fluoro-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 89493775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).