3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane

C23H27ClN4O7S2 — CID 161016541

IUPAC3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane
SMILESC.CNc1ccc2c(O)c(/N=N/c3cc(NC(=O)CS(=O)(=O)CCCl)ccc3C)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C22H23ClN4O7S2.CH4/c1-13-3-4-16(25-20(28)12-35(30,31)8-7-23)11-18(13)26-27-21-19(36(32,33)34)10-14-9-15(24-2)5-6-17(14)22(21)29;/h3-6,9-11,24,29H,7-8,12H2,1-2H3,(H,25,28)(H,32,33,34);1H4/b27-26+;
InChIKeyTXUKPHUGRKQDRZ-JGUILPGDSA-N
MW571.08 g/mol
LogP4.79
Rot. Bonds9

About 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane

3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane (PubChem CID 161016541) has the molecular formula C23H27ClN4O7S2 and a molecular weight of 571.08 g/mol. Its IUPAC name is 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane.

Molecular Properties

Compound Name3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane
PubChem CID161016541
Molecular FormulaC23H27ClN4O7S2
Molecular Weight571.08 g/mol
Exact Mass570.10
IUPAC Name3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane
SMILESC.CNc1ccc2c(O)c(/N=N/c3cc(NC(=O)CS(=O)(=O)CCCl)ccc3C)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C22H23ClN4O7S2.CH4/c1-13-3-4-16(25-20(28)12-35(30,31)8-7-23)11-18(13)26-27-21-19(36(32,33)34)10-14-9-15(24-2)5-6-17(14)22(21)29;/h3-6,9-11,24,29H,7-8,12H2,1-2H3,(H,25,28)(H,32,33,34);1H4/b27-26+;
InChIKeyTXUKPHUGRKQDRZ-JGUILPGDSA-N
XLogP4.79
TPSA174.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane?
The IUPAC name of 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane (CID 161016541) is 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane.
What is the SMILES notation for 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane?
The canonical SMILES for 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane is C.CNc1ccc2c(O)c(/N=N/c3cc(NC(=O)CS(=O)(=O)CCCl)ccc3C)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane?
The InChIKey is TXUKPHUGRKQDRZ-JGUILPGDSA-N. The full InChI is InChI=1S/C22H23ClN4O7S2.CH4/c1-13-3-4-16(25-20(28)12-35(30,31)8-7-23)11-18(13)26-27-21-19(36(32,33)34)10-14-9-15(24-2)5-6-17(14)22(21)29;/h3-6,9-11,24,29H,7-8,12H2,1-2H3,(H,25,28)(H,32,33,34);1H4/b27-26+;.
What are the key properties of 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane?
3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane has a molecular weight of 571.08 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-(2-chloroethylsulfonyl)acetyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-7-(methylamino)naphthalene-2-sulfonic acid;methane is sourced from PubChem (CID 161016541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).