4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide

C18H21N3O4S2 — CID 170288143

IUPAC4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCOc1ccc(CNC2C=CC(S(=O)(=O)Nc3nccs3)=CC2C)cc1O
InChIInChI=1S/C18H21N3O4S2/c1-12-9-14(27(23,24)21-18-19-7-8-26-18)4-5-15(12)20-11-13-3-6-17(25-2)16(22)10-13/h3-10,12,15,20,22H,11H2,1-2H3,(H,19,21)
InChIKeyBYRMFOOJLUQTNJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.85
Rot. Bonds7

About 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide

4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide (PubChem CID 170288143) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide
PubChem CID170288143
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide
SMILESCOc1ccc(CNC2C=CC(S(=O)(=O)Nc3nccs3)=CC2C)cc1O
InChIInChI=1S/C18H21N3O4S2/c1-12-9-14(27(23,24)21-18-19-7-8-26-18)4-5-15(12)20-11-13-3-6-17(25-2)16(22)10-13/h3-10,12,15,20,22H,11H2,1-2H3,(H,19,21)
InChIKeyBYRMFOOJLUQTNJ-UHFFFAOYSA-N
XLogP2.85
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-5-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63597926
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CID 28509857
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
4-[2-(5-chloro-2-methoxyphenyl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58190038
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CID 648788
3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823937
1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1,3-thiazol-2-yl)urea
CID 60576885
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
2-methoxy-4,6-dimethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110759565
5-(methylaminomethyl)-N-(1,3-thiazol-2-yl)pyridine-2-sulfonamide
CID 114138839
4-[4-(fluoromethyl)-2-methoxyphenyl]-6-methyl-N-(1,3-thiazol-2-yl)quinoline-7-sulfonamide
CID 118026696

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide (CID 170288143) is 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide is COc1ccc(CNC2C=CC(S(=O)(=O)Nc3nccs3)=CC2C)cc1O.
What is the InChIKey of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is BYRMFOOJLUQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-12-9-14(27(23,24)21-18-19-7-8-26-18)4-5-15(12)20-11-13-3-6-17(25-2)16(22)10-13/h3-10,12,15,20,22H,11H2,1-2H3,(H,19,21).
What are the key properties of 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide?
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-N-(1,3-thiazol-2-yl)cyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 170288143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).