N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide

C22H18ClFN4O4S2 — CID 168960335

IUPACN-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccc(Cl)c(F)c4)cs3)nc2)c1O
InChIInChI=1S/C22H18ClFN4O4S2/c1-32-19-4-2-3-14(21(19)29)10-25-15-6-8-20(26-11-15)34(30,31)28-22-27-18(12-33-22)13-5-7-16(23)17(24)9-13/h2-9,11-12,25,29H,10H2,1H3,(H,27,28)
InChIKeyAJHNSPWPYJTPGJ-UHFFFAOYSA-N
MW521.00 g/mol
LogP5.12
Rot. Bonds8

About N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide

N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide (PubChem CID 168960335) has the molecular formula C22H18ClFN4O4S2 and a molecular weight of 521.00 g/mol. Its IUPAC name is N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
PubChem CID168960335
Molecular FormulaC22H18ClFN4O4S2
Molecular Weight521.00 g/mol
Exact Mass520.04
IUPAC NameN-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccc(Cl)c(F)c4)cs3)nc2)c1O
InChIInChI=1S/C22H18ClFN4O4S2/c1-32-19-4-2-3-14(21(19)29)10-25-15-6-8-20(26-11-15)34(30,31)28-22-27-18(12-33-22)13-5-7-16(23)17(24)9-13/h2-9,11-12,25,29H,10H2,1H3,(H,27,28)
InChIKeyAJHNSPWPYJTPGJ-UHFFFAOYSA-N
XLogP5.12
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-difluorophenyl)-5-(3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide
CID 176575423
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]-3-methylpyridine-2-sulfonamide
CID 168960301
N-[4-(3,4-difluorophenyl)-5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575375
N-[4-(3,4-difluorophenyl)-5-(1-fluorocyclopropyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575399
N-[4-(3,4-difluorophenyl)-5-(pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methylpyridine-2-sulfonamide
CID 176575385
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
N-[[4-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 108782675
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
2,5-dichloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 71396289
2-chloro-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluorobenzenesulfonamide
CID 167896231
N-(3-chloro-4-fluorophenyl)-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974307
2-bromo-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4,5-dimethoxybenzenesulfonamide
CID 112773655

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?
The IUPAC name of N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide (CID 168960335) is N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc(-c4ccc(Cl)c(F)c4)cs3)nc2)c1O.
What is the InChIKey of N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?
The InChIKey is AJHNSPWPYJTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O4S2/c1-32-19-4-2-3-14(21(19)29)10-25-15-6-8-20(26-11-15)34(30,31)28-22-27-18(12-33-22)13-5-7-16(23)17(24)9-13/h2-9,11-12,25,29H,10H2,1H3,(H,27,28).
What are the key properties of N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide?
N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide has a molecular weight of 521.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-fluorophenyl)-1,3-thiazol-2-yl]-5-[(2-hydroxy-3-methoxyphenyl)methylamino]pyridine-2-sulfonamide is sourced from PubChem (CID 168960335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).