[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid

C21H19N3O6S4 — CID 171348267

IUPAC[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)c1
InChIInChI=1S/C21H19N3O6S4/c1-30-17-4-2-5-18(12-17)33(25,26)24(21-22-19(14-32-21)20-6-3-11-31-20)13-15-7-9-16(10-8-15)23-34(27,28)29/h2-12,14,23H,13H2,1H3,(H,27,28,29)
InChIKeyYCQAYYKPDURFRM-UHFFFAOYSA-N
MW537.67 g/mol
LogP4.49
Rot. Bonds9

About [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid

[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid (PubChem CID 171348267) has the molecular formula C21H19N3O6S4 and a molecular weight of 537.67 g/mol. Its IUPAC name is [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid
PubChem CID171348267
Molecular FormulaC21H19N3O6S4
Molecular Weight537.67 g/mol
Exact Mass537.02
IUPAC Name[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)c1
InChIInChI=1S/C21H19N3O6S4/c1-30-17-4-2-5-18(12-17)33(25,26)24(21-22-19(14-32-21)20-6-3-11-31-20)13-15-7-9-16(10-8-15)23-34(27,28)29/h2-12,14,23H,13H2,1H3,(H,27,28,29)
InChIKeyYCQAYYKPDURFRM-UHFFFAOYSA-N
XLogP4.49
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[(1S)-1-(N-acetyl-3-methoxyanilino)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 175296286
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
N-(3-fluorophenyl)-3-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841886
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
2-[benzenesulfonyl(1,3-thiazol-2-yl)amino]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55403828
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 24513683
3-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563945
[4-[[amino-(2,5-diamino-6-thiophen-2-ylpyrimidin-4-yl)amino]methyl]-2-methoxyphenyl]sulfamic acid
CID 143725060

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid (CID 171348267) is [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid is COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3cccs3)cs2)c1.
What is the InChIKey of [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid?
The InChIKey is YCQAYYKPDURFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S4/c1-30-17-4-2-5-18(12-17)33(25,26)24(21-22-19(14-32-21)20-6-3-11-31-20)13-15-7-9-16(10-8-15)23-34(27,28)29/h2-12,14,23H,13H2,1H3,(H,27,28,29).
What are the key properties of [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid?
[4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid has a molecular weight of 537.67 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-methoxyphenyl)sulfonyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 171348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).