2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C26H22Cl2N6O10S3 — CID 71367133

IUPAC2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CNc1ccc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4cc(Cl)c(S(=O)(=O)O)cc4Cl)N=C3C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H22Cl2N6O10S3/c1-3-45(37,38)13-29-16-6-4-15(5-7-16)25(35)30-17-8-9-20(23(10-17)47(42,43)44)31-32-24-14(2)33-34(26(24)36)21-11-19(28)22(12-18(21)27)46(39,40)41/h3-12,24,29H,1,13H2,2H3,(H,30,35)(H,39,40,41)(H,42,43,44)/b32-31+
InChIKeyCEEWIDSRCUABTM-QNEJGDQOSA-N
MW745.60 g/mol
LogP4.54
Rot. Bonds11

About 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 71367133) has the molecular formula C26H22Cl2N6O10S3 and a molecular weight of 745.60 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID71367133
Molecular FormulaC26H22Cl2N6O10S3
Molecular Weight745.60 g/mol
Exact Mass743.99
IUPAC Name2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CNc1ccc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4cc(Cl)c(S(=O)(=O)O)cc4Cl)N=C3C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C26H22Cl2N6O10S3/c1-3-45(37,38)13-29-16-6-4-15(5-7-16)25(35)30-17-8-9-20(23(10-17)47(42,43)44)31-32-24-14(2)33-34(26(24)36)21-11-19(28)22(12-18(21)27)46(39,40)41/h3-12,24,29H,1,13H2,2H3,(H,30,35)(H,39,40,41)(H,42,43,44)/b32-31+
InChIKeyCEEWIDSRCUABTM-QNEJGDQOSA-N
XLogP4.54
TPSA241.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.60
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 131883725
CID 131883725
CID 170854004
CID 170854004
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
CID 102060522
2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
CID 129405975
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
CID 170840686
CID 170840686
CID 170851273
CID 170851273

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 71367133) is 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is C=CS(=O)(=O)CNc1ccc(C(=O)Nc2ccc(/N=N/C3C(=O)N(c4cc(Cl)c(S(=O)(=O)O)cc4Cl)N=C3C)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is CEEWIDSRCUABTM-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H22Cl2N6O10S3/c1-3-45(37,38)13-29-16-6-4-15(5-7-16)25(35)30-17-8-9-20(23(10-17)47(42,43)44)31-32-24-14(2)33-34(26(24)36)21-11-19(28)22(12-18(21)27)46(39,40)41/h3-12,24,29H,1,13H2,2H3,(H,30,35)(H,39,40,41)(H,42,43,44)/b32-31+.
What are the key properties of 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 745.60 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[4-[[4-[[4-(ethenylsulfonylmethylamino)benzoyl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 71367133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).