butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride

C28H34ClN3O9S2 — CID 135443381

IUPACbutyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
SMILESCCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O.Cl
InChIInChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H
InChIKeyGFSMSIHRCHISJI-UHFFFAOYSA-N
MW656.18 g/mol
LogP3.22
Rot. Bonds14

About butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride

butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride (PubChem CID 135443381) has the molecular formula C28H34ClN3O9S2 and a molecular weight of 656.18 g/mol. Its IUPAC name is butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
PubChem CID135443381
Molecular FormulaC28H34ClN3O9S2
Molecular Weight656.18 g/mol
Exact Mass655.14
IUPAC Namebutyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
SMILESCCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O.Cl
InChIInChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H
InChIKeyGFSMSIHRCHISJI-UHFFFAOYSA-N
XLogP3.22
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.18
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(5-Carbamimidoyl-2-hydroxybenzenesulfonylamino)-ethyl]-2'-methanesulfonoylbiphenyl-3-yloxy]acetic acid hydrochloride
CID 135456120
2-[2-[2-[(5-Carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetic acid
CID 135456121
[2-[2-(5-Carbamimidoyl-2-hydroxybenzenesulfonylamino)-ethyl]-5-isopropylphenoxy]acetic acid
CID 135610111
ethyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetate
CID 136045821
2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-propan-2-ylphenoxy]acetic acid
CID 136045820
butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
CID 135443382
GA433E4Lru
CID 135546310
KFA-1982 free base
CID 135546311
2-[2-[2-[(5-Carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetic acid
CID 135610115
butyl 2-[2-[2-[[2-hydroxy-5-(N'-hydroxycarbamimidoyl)phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate
CID 136194976
n-Butyl[4-[2-[2-hydroxy-5-(n-hydroxycarbamimidoyl)benzenesulfonyl-amino]ethyl]-2'-methanesulfonylbiphenyl-3-yloxy]acetate hydrochloride
CID 136375594
2-[2-[2-[(5-Carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]butanoic acid
CID 136414614

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The IUPAC name of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride (CID 135443381) is butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride.
What is the SMILES notation for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The canonical SMILES for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride is CCCCOC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O.Cl.
What is the InChIKey of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
The InChIKey is GFSMSIHRCHISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H.
What are the key properties of butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride?
butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride has a molecular weight of 656.18 g/mol, XLogP of 3.22, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[2-[[2-hydroxy-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride is sourced from PubChem (CID 135443381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).