N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide

C29H29N5O5S — CID 58899110

IUPACN-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C29H29N5O5S/c1-18-27(39-17-19-5-4-6-22(13-19)28(30)31)25(16-35)23(14-33-18)15-34-29(36)21-11-9-20(10-12-21)24-7-2-3-8-26(24)40(32,37)38/h2-14,35H,15-17H2,1H3,(H3,30,31)(H,34,36)(H2,32,37,38)
InChIKeyMQNKHGQJVOPXCL-UHFFFAOYSA-N
MW559.65 g/mol
LogP2.99
Rot. Bonds10

About N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide

N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 58899110) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID58899110
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC NameN-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
SMILES[H]/N=C(\N)c1cccc(COc2c(C)ncc(CNC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1
InChIInChI=1S/C29H29N5O5S/c1-18-27(39-17-19-5-4-6-22(13-19)28(30)31)25(16-35)23(14-33-18)15-34-29(36)21-11-9-20(10-12-21)24-7-2-3-8-26(24)40(32,37)38/h2-14,35H,15-17H2,1H3,(H3,30,31)(H,34,36)(H2,32,37,38)
InChIKeyMQNKHGQJVOPXCL-UHFFFAOYSA-N
XLogP2.99
TPSA181.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
3-carbamimidoyl-N-[2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethyl]benzamide
CID 58636695
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
CID 58636867
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide
CID 58899100
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
2-[(3-carbamimidoylphenyl)methyl]-5-methyl-N-[2-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 18549356

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide (CID 58899110) is N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide is [H]/N=C(\N)c1cccc(COc2c(C)ncc(CNC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2CO)c1.
What is the InChIKey of N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is MQNKHGQJVOPXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-18-27(39-17-19-5-4-6-22(13-19)28(30)31)25(16-35)23(14-33-18)15-34-29(36)21-11-9-20(10-12-21)24-7-2-3-8-26(24)40(32,37)38/h2-14,35H,15-17H2,1H3,(H3,30,31)(H,34,36)(H2,32,37,38).
What are the key properties of N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide?
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 559.65 g/mol, XLogP of 2.99, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 58899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).