methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate

C25H27N3O4S — CID 10504366

IUPACmethyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC(=O)OC)c1
InChIInChI=1S/C25H27N3O4S/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27)
InChIKeyGKIMFPDOQSVZBN-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.05
Rot. Bonds10

About methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate

methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate (PubChem CID 10504366) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate
PubChem CID10504366
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC(=O)OC)c1
InChIInChI=1S/C25H27N3O4S/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27)
InChIKeyGKIMFPDOQSVZBN-UHFFFAOYSA-N
XLogP4.05
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate?
The IUPAC name of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate (CID 10504366) is methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate.
What is the SMILES notation for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate?
The canonical SMILES for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate is [H]/N=C(\N)c1cccc(C(CCc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate?
The InChIKey is GKIMFPDOQSVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-32-24(29)17-20(19-6-5-7-21(16-19)25(26)27)13-10-18-11-14-22(15-12-18)28-33(30,31)23-8-3-2-4-9-23/h2-9,11-12,14-16,20,28H,10,13,17H2,1H3,(H3,26,27).
What are the key properties of methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate?
methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate has a molecular weight of 465.58 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate is sourced from PubChem (CID 10504366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).