4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide

C19H21N5O3S — CID 70087845

IUPAC4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCOc2cccc(N(C)S(=O)(=O)n3ccnc3)c2)cc1
InChIInChI=1S/C19H21N5O3S/c1-23(28(25,26)24-11-10-22-14-24)17-3-2-4-18(13-17)27-12-9-15-5-7-16(8-6-15)19(20)21/h2-8,10-11,13-14H,9,12H2,1H3,(H3,20,21)
InChIKeyWGKQORWQPFWRMA-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.02
Rot. Bonds8

About 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide

4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide (PubChem CID 70087845) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide
PubChem CID70087845
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCOc2cccc(N(C)S(=O)(=O)n3ccnc3)c2)cc1
InChIInChI=1S/C19H21N5O3S/c1-23(28(25,26)24-11-10-22-14-24)17-3-2-4-18(13-17)27-12-9-15-5-7-16(8-6-15)19(20)21/h2-8,10-11,13-14H,9,12H2,1H3,(H3,20,21)
InChIKeyWGKQORWQPFWRMA-UHFFFAOYSA-N
XLogP2.02
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-methylanilino]-N-(2-chlorophenyl)sulfonylacetamide
CID 54324120
3-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]butanamide
CID 54435739
5-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-[(2-chlorophenyl)sulfonylmethyl]anilino]pentanamide
CID 54331713
4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
CID 22002072
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
4-[2-(3-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61299239
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
4-[3-[2-(4-carbamimidoylphenyl)ethoxy]-N-(2-chlorophenyl)sulfonyl-5-methylanilino]pentanoic acid
CID 22033462
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
1-[3-(3-methylsulfonylpropoxy)phenyl]imidazole
CID 71984751

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide (CID 70087845) is 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCOc2cccc(N(C)S(=O)(=O)n3ccnc3)c2)cc1.
What is the InChIKey of 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide?
The InChIKey is WGKQORWQPFWRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-23(28(25,26)24-11-10-22-14-24)17-3-2-4-18(13-17)27-12-9-15-5-7-16(8-6-15)19(20)21/h2-8,10-11,13-14H,9,12H2,1H3,(H3,20,21).
What are the key properties of 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide?
4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide has a molecular weight of 399.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[imidazol-1-ylsulfonyl(methyl)amino]phenoxy]ethyl]benzenecarboximidamide is sourced from PubChem (CID 70087845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).