2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride

C24H26ClN3O8S2 — CID 135456120

IUPAC2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2OCC(=O)O)c1
InChIInChI=1S/C24H25N3O8S2.ClH/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28;/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30);1H
InChIKeySBVMJTVNVFQKPK-UHFFFAOYSA-N
MW584.07 g/mol
LogP2.15
Rot. Bonds11

About 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride

2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride (PubChem CID 135456120) has the molecular formula C24H26ClN3O8S2 and a molecular weight of 584.07 g/mol. Its IUPAC name is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride
PubChem CID135456120
Molecular FormulaC24H26ClN3O8S2
Molecular Weight584.07 g/mol
Exact Mass583.08
IUPAC Name2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2OCC(=O)O)c1
InChIInChI=1S/C24H25N3O8S2.ClH/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28;/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30);1H
InChIKeySBVMJTVNVFQKPK-UHFFFAOYSA-N
XLogP2.15
TPSA196.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride (CID 135456120) is 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3ccccc3S(C)(=O)=O)cc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride?
The InChIKey is SBVMJTVNVFQKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S2.ClH/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28;/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30);1H.
What are the key properties of 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride?
2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride has a molecular weight of 584.07 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 135456120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).