[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate

C25H28N4O4S — CID 174397493

IUPAC[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(CC)cc(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-18-13-20(15-22(14-18)29-34(31,32)23-7-5-4-6-8-23)24(16-33-17(2)30)28-21-11-9-19(10-12-21)25(26)27/h4-15,24,28-29H,3,16H2,1-2H3,(H3,26,27)
InChIKeySNNDRDCITUMDHP-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.05
Rot. Bonds10

About [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate

[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate (PubChem CID 174397493) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate.

Molecular Properties

Compound Name[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
PubChem CID174397493
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
SMILES[H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(CC)cc(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H28N4O4S/c1-3-18-13-20(15-22(14-18)29-34(31,32)23-7-5-4-6-8-23)24(16-33-17(2)30)28-21-11-9-19(10-12-21)25(26)27/h4-15,24,28-29H,3,16H2,1-2H3,(H3,26,27)
InChIKeySNNDRDCITUMDHP-UHFFFAOYSA-N
XLogP4.05
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
ethyl 2-(4-carbamimidoylanilino)-2-(3-methylsulfonylphenyl)acetate;hydrochloride
CID 142650046
4-[[1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]amino]benzenecarboximidamide
CID 54263971
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(Z)-1-hydroxyprop-1-en-2-yl]phenyl]-N-sulfamoylacetamide
CID 142979019
2-methylpropyl 4-(benzenesulfonamido)benzoate
CID 805921
[2-[4-(2-amino-2-oxoethoxy)-2-methyl-5-propan-2-ylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate
CID 174413339
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
CID 23302430
3-(phenylsulfamoyl)benzenecarboximidamide
CID 71451445
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302429
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid
CID 21217932

Frequently Asked Questions

What is the IUPAC name of [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The IUPAC name of [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate (CID 174397493) is [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate.
What is the SMILES notation for [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The canonical SMILES for [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate is [H]/N=C(\N)c1ccc(NC(COC(C)=O)c2cc(CC)cc(NS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
The InChIKey is SNNDRDCITUMDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-18-13-20(15-22(14-18)29-34(31,32)23-7-5-4-6-8-23)24(16-33-17(2)30)28-21-11-9-19(10-12-21)25(26)27/h4-15,24,28-29H,3,16H2,1-2H3,(H3,26,27).
What are the key properties of [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate?
[2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate has a molecular weight of 480.59 g/mol, XLogP of 4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(benzenesulfonamido)-5-ethylphenyl]-2-(4-carbamimidoylanilino)ethyl] acetate is sourced from PubChem (CID 174397493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).