(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide

C23H23N5O4S — CID 70081521

IUPAC(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C(N)=O)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H23N5O4S/c1-33(31,32)19-8-3-2-7-18(19)14-9-11-16(12-10-14)28-23(30)20(22(26)29)27-17-6-4-5-15(13-17)21(24)25/h2-13,20,27H,1H3,(H3,24,25)(H2,26,29)(H,28,30)/t20-/m0/s1
InChIKeyRXSZNPQQGVWINJ-FQEVSTJZSA-N
MW465.54 g/mol
LogP1.95
Rot. Bonds8

About (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide

(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide (PubChem CID 70081521) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
PubChem CID70081521
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
SMILES[H]/N=C(\N)c1cccc(N[C@@H](C(N)=O)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C23H23N5O4S/c1-33(31,32)19-8-3-2-7-18(19)14-9-11-16(12-10-14)28-23(30)20(22(26)29)27-17-6-4-5-15(13-17)21(24)25/h2-13,20,27H,1H3,(H3,24,25)(H2,26,29)(H,28,30)/t20-/m0/s1
InChIKeyRXSZNPQQGVWINJ-FQEVSTJZSA-N
XLogP1.95
TPSA168.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide 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
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
CID 20870622
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 10301912
N-(3-carbamimidoylphenyl)-3-[[4-(2-methylsulfonylphenyl)benzoyl]amino]-2,3-dihydrothiophene-2-carboxamide
CID 89387202
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide?
The IUPAC name of (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide (CID 70081521) is (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide.
What is the SMILES notation for (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide?
The canonical SMILES for (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide is [H]/N=C(\N)c1cccc(N[C@@H](C(N)=O)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide?
The InChIKey is RXSZNPQQGVWINJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-33(31,32)19-8-3-2-7-18(19)14-9-11-16(12-10-14)28-23(30)20(22(26)29)27-17-6-4-5-15(13-17)21(24)25/h2-13,20,27H,1H3,(H3,24,25)(H2,26,29)(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide?
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide has a molecular weight of 465.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide is sourced from PubChem (CID 70081521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).