N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide

C25H31N3O5S2 — CID 130383735

IUPACN-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1C
InChIInChI=1S/C25H31N3O5S2/c1-15-13-20(29)6-7-21(15)28-35(30,31)23-14-19(5-8-22(23)32-4)24-17(3)27-25(34-24)26-16(2)18-9-11-33-12-10-18/h5-8,13-14,16,18,28-29H,9-12H2,1-4H3,(H,26,27)
InChIKeyGMSATXCDDPDFBJ-UHFFFAOYSA-N
MW517.67 g/mol
LogP5.17
Rot. Bonds8

About N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide

N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 130383735) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID130383735
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC NameN-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1C
InChIInChI=1S/C25H31N3O5S2/c1-15-13-20(29)6-7-21(15)28-35(30,31)23-14-19(5-8-22(23)32-4)24-17(3)27-25(34-24)26-16(2)18-9-11-33-12-10-18/h5-8,13-14,16,18,28-29H,9-12H2,1-4H3,(H,26,27)
InChIKeyGMSATXCDDPDFBJ-UHFFFAOYSA-N
XLogP5.17
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[[2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]-3-methylbenzoic acid
CID 130383849
2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]-N-(4-methyl-3-pyridinyl)benzenesulfonamide
CID 159402664
N-(4-hydroxycyclohexyl)-2-methyl-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide
CID 161208308
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 71549649
N-(4-hydroxycyclohexyl)-2-methoxy-5-[4-methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]benzenesulfonamide
CID 121452691
N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
CID 145359530
N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 121467275
N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
N-[5-[3-[(2,6-dimethoxy-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493814
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71550486
N-[5-[4-methoxy-3-[(2-methyl-3-pyridinyl)sulfamoyl]phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 89493829
2-cyclopentyl-N-[5-[3-[(4,6-dimethyl-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 89493981

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide (CID 130383735) is N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide is COc1ccc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1C.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is GMSATXCDDPDFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-15-13-20(29)6-7-21(15)28-35(30,31)23-14-19(5-8-22(23)32-4)24-17(3)27-25(34-24)26-16(2)18-9-11-33-12-10-18/h5-8,13-14,16,18,28-29H,9-12H2,1-4H3,(H,26,27).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide?
N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 517.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 130383735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).