N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

C26H29N3O3S — CID 91233936

IUPACN-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)C(CCC)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H29N3O3S/c1-3-7-23(26(30)29-17-18-8-6-9-21(16-18)25(27)28)20-14-12-19(13-15-20)22-10-4-5-11-24(22)33(2,31)32/h4-6,8-16,23H,3,7,17H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyITOQIIBJAPBGSR-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.24
Rot. Bonds9

About N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide

N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (PubChem CID 91233936) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.

Molecular Properties

Compound NameN-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
PubChem CID91233936
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC NameN-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)C(CCC)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H29N3O3S/c1-3-7-23(26(30)29-17-18-8-6-9-21(16-18)25(27)28)20-14-12-19(13-15-20)22-10-4-5-11-24(22)33(2,31)32/h4-6,8-16,23H,3,7,17H2,1-2H3,(H3,27,28)(H,29,30)
InChIKeyITOQIIBJAPBGSR-UHFFFAOYSA-N
XLogP4.24
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.24
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'}

Analyze N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
(2S)-N-benzyl-3-(3-carbamimidoylphenyl)-2-[(4-propylphenyl)sulfonylamino]propanamide
CID 142636198
N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
CID 175238511

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide (CID 91233936) is N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide.
What is the SMILES notation for N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The canonical SMILES for N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(CNC(=O)C(CCC)c2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
The InChIKey is ITOQIIBJAPBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-7-23(26(30)29-17-18-8-6-9-21(16-18)25(27)28)20-14-12-19(13-15-20)22-10-4-5-11-24(22)33(2,31)32/h4-6,8-16,23H,3,7,17H2,1-2H3,(H3,27,28)(H,29,30).
What are the key properties of N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide?
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide has a molecular weight of 463.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide is sourced from PubChem (CID 91233936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).