N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide

C28H31N3O3S — CID 175238511

IUPACN-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2)C2CCCC2)c1
InChIInChI=1S/C28H31N3O3S/c1-35(33,34)26-17-20(14-15-25(26)22-9-3-2-4-10-22)18-27(32)31(24-12-5-6-13-24)19-21-8-7-11-23(16-21)28(29)30/h2-4,7-11,14-17,24H,5-6,12-13,18-19H2,1H3,(H3,29,30)
InChIKeyHGWZBWHXOACVOZ-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.56
Rot. Bonds8

About N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide

N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide (PubChem CID 175238511) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
PubChem CID175238511
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2)C2CCCC2)c1
InChIInChI=1S/C28H31N3O3S/c1-35(33,34)26-17-20(14-15-25(26)22-9-3-2-4-10-22)18-27(32)31(24-12-5-6-13-24)19-21-8-7-11-23(16-21)28(29)30/h2-4,7-11,14-17,24H,5-6,12-13,18-19H2,1H3,(H3,29,30)
InChIKeyHGWZBWHXOACVOZ-UHFFFAOYSA-N
XLogP4.56
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
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]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide 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

N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 90788215
1-(diethylamino)ethyl N-[3-[[cyclohexyl-[2-[4-(2-sulfamoylphenyl)phenyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 173237256
3-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzenecarboximidamide
CID 102632464
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688
(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
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
N-benzyl-N-cyclopropyl-2-(3-hydroxyphenyl)acetamide
CID 71935827
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide?
The IUPAC name of N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide (CID 175238511) is N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide.
What is the SMILES notation for N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide?
The canonical SMILES for N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide is [H]/N=C(\N)c1cccc(CN(C(=O)Cc2ccc(-c3ccccc3)c(S(C)(=O)=O)c2)C2CCCC2)c1.
What is the InChIKey of N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide?
The InChIKey is HGWZBWHXOACVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-35(33,34)26-17-20(14-15-25(26)22-9-3-2-4-10-22)18-27(32)31(24-12-5-6-13-24)19-21-8-7-11-23(16-21)28(29)30/h2-4,7-11,14-17,24H,5-6,12-13,18-19H2,1H3,(H3,29,30).
What are the key properties of N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide?
N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide has a molecular weight of 489.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoylphenyl)methyl]-N-cyclopentyl-2-(3-methylsulfonyl-4-phenylphenyl)acetamide is sourced from PubChem (CID 175238511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).