2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate

C29H31N5O16S4 — CID 135730728

IUPAC2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)NCCOS(=O)(=O)O)cc1/N=N/c1c(O)c(C(=O)Nc2cc(S(=O)(=O)NCCOS(=O)(=O)O)ccc2OC)cc2ccccc12
InChIInChI=1S/C29H31N5O16S4/c1-47-25-9-7-19(51(37,38)30-11-13-49-53(41,42)43)16-23(25)32-29(36)22-15-18-5-3-4-6-21(18)27(28(22)35)34-33-24-17-20(8-10-26(24)48-2)52(39,40)31-12-14-50-54(44,45)46/h3-10,15-17,30-31,35H,11-14H2,1-2H3,(H,32,36)(H,41,42,43)(H,44,45,46)/b34-33+
InChIKeyAPCSCNGBTPPSTB-JEIPZWNWSA-N
MW833.85 g/mol
LogP2.43
Rot. Bonds18

About 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate

2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate (PubChem CID 135730728) has the molecular formula C29H31N5O16S4 and a molecular weight of 833.85 g/mol. Its IUPAC name is 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
PubChem CID135730728
Molecular FormulaC29H31N5O16S4
Molecular Weight833.85 g/mol
Exact Mass833.06
IUPAC Name2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate
SMILESCOc1ccc(S(=O)(=O)NCCOS(=O)(=O)O)cc1/N=N/c1c(O)c(C(=O)Nc2cc(S(=O)(=O)NCCOS(=O)(=O)O)ccc2OC)cc2ccccc12
InChIInChI=1S/C29H31N5O16S4/c1-47-25-9-7-19(51(37,38)30-11-13-49-53(41,42)43)16-23(25)32-29(36)22-15-18-5-3-4-6-21(18)27(28(22)35)34-33-24-17-20(8-10-26(24)48-2)52(39,40)31-12-14-50-54(44,45)46/h3-10,15-17,30-31,35H,11-14H2,1-2H3,(H,32,36)(H,41,42,43)(H,44,45,46)/b34-33+
InChIKeyAPCSCNGBTPPSTB-JEIPZWNWSA-N
XLogP2.43
TPSA312.05 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.85
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dimethoxyphenyl)-3-hydroxy-4-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboxamide
CID 3018846
3-hydroxy-4-[[2-methoxy-5-(methylsulfamoyl)phenyl]diazenyl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304849
4-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CID 137304864
barium(2+);3-chloro-4-ethyl-5-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(3-chloro-2-ethyl-5-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708016
4-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-5-ethylbenzenesulfonic acid
CID 136856021
5-chloro-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707852
3-chloro-5-[[3-[(4-chloro-2-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzenesulfonic acid
CID 136855163
5-chloro-2-ethyl-3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708031
3-chloro-2-ethyl-4-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708009
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-N-(5-chloro-2-methylphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 3022731
2-chloro-3-[[3-[(2-chloro-3-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136854917
4-[(4-benzamido-2-methoxy-5-methylphenyl)diazenyl]-3-hydroxy-N-naphthalen-1-ylnaphthalene-2-carboxamide
CID 3019188

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate?
The IUPAC name of 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate (CID 135730728) is 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate is COc1ccc(S(=O)(=O)NCCOS(=O)(=O)O)cc1/N=N/c1c(O)c(C(=O)Nc2cc(S(=O)(=O)NCCOS(=O)(=O)O)ccc2OC)cc2ccccc12.
What is the InChIKey of 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate?
The InChIKey is APCSCNGBTPPSTB-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H31N5O16S4/c1-47-25-9-7-19(51(37,38)30-11-13-49-53(41,42)43)16-23(25)32-29(36)22-15-18-5-3-4-6-21(18)27(28(22)35)34-33-24-17-20(8-10-26(24)48-2)52(39,40)31-12-14-50-54(44,45)46/h3-10,15-17,30-31,35H,11-14H2,1-2H3,(H,32,36)(H,41,42,43)(H,44,45,46)/b34-33+.
What are the key properties of 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate?
2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate has a molecular weight of 833.85 g/mol, XLogP of 2.43, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfamoyl)phenyl]carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]sulfonylamino]ethyl hydrogen sulfate is sourced from PubChem (CID 135730728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).