4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H18N4O3S2 — CID 70701383

IUPAC4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1N
InChIInChI=1S/C17H18N4O3S2/c1-24-15-4-2-3-12(16(15)18)11-20-13-5-7-14(8-6-13)26(22,23)21-17-19-9-10-25-17/h2-10,20H,11,18H2,1H3,(H,19,21)
InChIKeyRLLOTGNQEUTEMC-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.15
Rot. Bonds7

About 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 70701383) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID70701383
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1N
InChIInChI=1S/C17H18N4O3S2/c1-24-15-4-2-3-12(16(15)18)11-20-13-5-7-14(8-6-13)26(22,23)21-17-19-9-10-25-17/h2-10,20H,11,18H2,1H3,(H,19,21)
InChIKeyRLLOTGNQEUTEMC-UHFFFAOYSA-N
XLogP3.15
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 70701383) is 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1N.
What is the InChIKey of 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RLLOTGNQEUTEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-24-15-4-2-3-12(16(15)18)11-20-13-5-7-14(8-6-13)26(22,23)21-17-19-9-10-25-17/h2-10,20H,11,18H2,1H3,(H,19,21).
What are the key properties of 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methoxyphenyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 70701383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).