methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate

C19H23N3O5S — CID 10453943

IUPACmethyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21)/t13-/m0/s1
InChIKeyOJVABAUEUZZFHI-ZDUSSCGKSA-N
MW405.48 g/mol
LogP1.43
Rot. Bonds9

About methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate

methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate (PubChem CID 10453943) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
PubChem CID10453943
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namemethyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C19H23N3O5S/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21)/t13-/m0/s1
InChIKeyOJVABAUEUZZFHI-ZDUSSCGKSA-N
XLogP1.43
TPSA131.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.43
H-Bond Donors ≤ 53
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

Sulotroban
CID 51550
2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 10430540
p-[2-(p-Amidinobenzenesulphonamido)ethyl]phenoxyacetic acid
CID 9976875
2-[4-[2-[(3-Carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]acetic acid
CID 10090995
2-[4-[2-[(4-Carbamimidoylphenyl)sulfonylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10319095
2-[4-[(2R)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 11741181
Methyl 2-[4-[2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate
CID 19787378
[4-[2-(Phenylsulfonyl)amino]ethyl]phenoxy acetic acid
CID 19018998
{4-[(1-Phenylethyl)sulfamoyl]phenoxy}acetic acid
CID 4010280
2-[4-[2-(Benzenesulfonamido)propyl]-2-fluorophenoxy]acetic acid
CID 14579458
2-[2-Fluoro-4-[2-[(4-methylphenyl)sulfonylamino]propyl]phenoxy]acetic acid
CID 14579460
2-[2-Fluoro-4-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propyl]phenoxy]acetic acid
CID 14579461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate (CID 10453943) is methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate is [H]/N=C(\N)c1ccc(S(=O)(=O)N[C@@H](C)Cc2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
The InChIKey is OJVABAUEUZZFHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13(11-14-3-7-16(8-4-14)27-12-18(23)26-2)22-28(24,25)17-9-5-15(6-10-17)19(20)21/h3-10,13,22H,11-12H2,1-2H3,(H3,20,21)/t13-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate?
methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate has a molecular weight of 405.48 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-[(4-carbamimidoylphenyl)sulfonylamino]propyl]phenoxy]acetate is sourced from PubChem (CID 10453943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).