sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C33H30ClN5NaO11S4+ — CID 91844502

IUPACsodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CC(Cl)S(=O)(=O)c2ccccc2)ccc1/N=N/c1c(N)ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12.[Na+]
InChIInChI=1S/C33H30ClN5O11S4.Na/c1-2-39(22-9-5-3-6-10-22)52(43,44)30-17-21(36-32(40)20-31(34)51(41,42)23-11-7-4-8-12-23)13-16-28(30)37-38-33-26-18-24(53(45,46)47)19-29(54(48,49)50)25(26)14-15-27(33)35;/h3-19,31H,2,20,35H2,1H3,(H,36,40)(H,45,46,47)(H,48,49,50);/q;+1/b38-37+;
InChIKeyQDUPWOZNUXERDK-SPWUYRNJSA-N
MW859.34 g/mol
LogP2.92
Rot. Bonds13

About sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid

sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 91844502) has the molecular formula C33H30ClN5NaO11S4+ and a molecular weight of 859.34 g/mol. Its IUPAC name is sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Namesodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID91844502
Molecular FormulaC33H30ClN5NaO11S4+
Molecular Weight859.34 g/mol
Exact Mass858.04
IUPAC Namesodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CC(Cl)S(=O)(=O)c2ccccc2)ccc1/N=N/c1c(N)ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12.[Na+]
InChIInChI=1S/C33H30ClN5O11S4.Na/c1-2-39(22-9-5-3-6-10-22)52(43,44)30-17-21(36-32(40)20-31(34)51(41,42)23-11-7-4-8-12-23)13-16-28(30)37-38-33-26-18-24(53(45,46)47)19-29(54(48,49)50)25(26)14-15-27(33)35;/h3-19,31H,2,20,35H2,1H3,(H,36,40)(H,45,46,47)(H,48,49,50);/q;+1/b38-37+;
InChIKeyQDUPWOZNUXERDK-SPWUYRNJSA-N
XLogP2.92
TPSA260.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.34
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 91844502) is sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CC(Cl)S(=O)(=O)c2ccccc2)ccc1/N=N/c1c(N)ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc12.[Na+].
What is the InChIKey of sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is QDUPWOZNUXERDK-SPWUYRNJSA-N. The full InChI is InChI=1S/C33H30ClN5O11S4.Na/c1-2-39(22-9-5-3-6-10-22)52(43,44)30-17-21(36-32(40)20-31(34)51(41,42)23-11-7-4-8-12-23)13-16-28(30)37-38-33-26-18-24(53(45,46)47)19-29(54(48,49)50)25(26)14-15-27(33)35;/h3-19,31H,2,20,35H2,1H3,(H,36,40)(H,45,46,47)(H,48,49,50);/q;+1/b38-37+;.
What are the key properties of sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 859.34 g/mol, XLogP of 2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-5-[[4-[[3-(benzenesulfonyl)-3-chloropropanoyl]amino]-2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 91844502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).