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

C20H25N3O4S — CID 10621200

IUPACmethyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(C)(=O)=O)cc2)CC(=O)OC)c1
InChIInChI=1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22)
InChIKeyJRVSMBQXSSFFJC-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.62
Rot. Bonds9

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

methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate (PubChem CID 10621200) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate
PubChem CID10621200
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namemethyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(NS(C)(=O)=O)cc2)CC(=O)OC)c1
InChIInChI=1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22)
InChIKeyJRVSMBQXSSFFJC-UHFFFAOYSA-N
XLogP2.62
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.62
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 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate?
The IUPAC name of methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate (CID 10621200) is methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate.
What is the SMILES notation for methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate?
The canonical SMILES for methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate is [H]/N=C(\N)c1cccc(C(CCc2ccc(NS(C)(=O)=O)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate?
The InChIKey is JRVSMBQXSSFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22).
What are the key properties of methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate?
methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate has a molecular weight of 403.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoate is sourced from PubChem (CID 10621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).