3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide

C25H29N3O3S — CID 173233435

IUPAC3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)OC)c1
InChIInChI=1S/C25H29N3O3S/c1-17(14-22(31-2)16-18-6-5-7-21(15-18)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)32(28,29)30/h3-13,15,17,22H,14,16H2,1-2H3,(H3,26,27)(H2,28,29,30)
InChIKeyDZEVCNJOFDZLLH-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.04
Rot. Bonds9

About 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide

3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide (PubChem CID 173233435) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
PubChem CID173233435
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)OC)c1
InChIInChI=1S/C25H29N3O3S/c1-17(14-22(31-2)16-18-6-5-7-21(15-18)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)32(28,29)30/h3-13,15,17,22H,14,16H2,1-2H3,(H3,26,27)(H2,28,29,30)
InChIKeyDZEVCNJOFDZLLH-UHFFFAOYSA-N
XLogP4.04
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
CID 70091395
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
CID 11431907
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]pentan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238122
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
1-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]hexan-2-yl-[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173238264

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide?
The IUPAC name of 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide (CID 173233435) is 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)OC)c1.
What is the InChIKey of 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide?
The InChIKey is DZEVCNJOFDZLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17(14-22(31-2)16-18-6-5-7-21(15-18)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)32(28,29)30/h3-13,15,17,22H,14,16H2,1-2H3,(H3,26,27)(H2,28,29,30).
What are the key properties of 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide?
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide has a molecular weight of 451.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide is sourced from PubChem (CID 173233435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).