2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide

C32H27N3O4S — CID 20870622

IUPAC2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1ccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c3ccccc3)cc2c1
InChIInChI=1S/C32H27N3O4S/c1-40(37,38)29-10-6-5-9-28(29)22-13-16-26(17-14-22)35-32(36)30(23-7-3-2-4-8-23)39-27-18-15-21-11-12-24(31(33)34)19-25(21)20-27/h2-20,30H,1H3,(H3,33,34)(H,35,36)
InChIKeyPVRYPSSCLRSOOS-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.95
Rot. Bonds8

About 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide

2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide (PubChem CID 20870622) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
PubChem CID20870622
Molecular FormulaC32H27N3O4S
Molecular Weight549.65 g/mol
Exact Mass549.17
IUPAC Name2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1ccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c3ccccc3)cc2c1
InChIInChI=1S/C32H27N3O4S/c1-40(37,38)29-10-6-5-9-28(29)22-13-16-26(17-14-22)35-32(36)30(23-7-3-2-4-8-23)39-27-18-15-21-11-12-24(31(33)34)19-25(21)20-27/h2-20,30H,1H3,(H3,33,34)(H,35,36)
InChIKeyPVRYPSSCLRSOOS-UHFFFAOYSA-N
XLogP5.95
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
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
2-(3-carbamimidoylphenoxy)-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 10297265
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
N-(4-carbamimidoylphenyl)-2-phenyl-N'-[(2-phenylphenyl)methyl]propanediamide
CID 59110621
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560

Frequently Asked Questions

What is the IUPAC name of 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide (CID 20870622) is 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide is [H]/N=C(\N)c1ccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(C)(=O)=O)cc3)c3ccccc3)cc2c1.
What is the InChIKey of 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide?
The InChIKey is PVRYPSSCLRSOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S/c1-40(37,38)29-10-6-5-9-28(29)22-13-16-26(17-14-22)35-32(36)30(23-7-3-2-4-8-23)39-27-18-15-21-11-12-24(31(33)34)19-25(21)20-27/h2-20,30H,1H3,(H3,33,34)(H,35,36).
What are the key properties of 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide?
2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide has a molecular weight of 549.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-carbamimidoylnaphthalen-2-yl)oxy-N-[4-(2-methylsulfonylphenyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 20870622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).