CID 58331004

C21H21N3O4S — CID 58331004

IUPAC—
SMILES[CH]CCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3cc(C)c(N)cc3C)ccc2c1
InChIInChI=1S/C21H21N3O4S/c1-4-7-28-17-10-15-5-6-16(11-18(15)21(12-17)29(25,26)27)23-24-20-9-13(2)19(22)8-14(20)3/h1,5-6,8-12H,4,7,22H2,2-3H3,(H,25,26,27)/b24-23+
InChIKeyCOGYIRHLULCYJK-WCWDXBQESA-N
MW411.48 g/mol
LogP5.18
Rot. Bonds6

About CID 58331004

CID 58331004 (PubChem CID 58331004) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol.

Molecular Properties

Compound NameCID 58331004
PubChem CID58331004
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name—
SMILES[CH]CCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3cc(C)c(N)cc3C)ccc2c1
InChIInChI=1S/C21H21N3O4S/c1-4-7-28-17-10-15-5-6-16(11-18(15)21(12-17)29(25,26)27)23-24-20-9-13(2)19(22)8-14(20)3/h1,5-6,8-12H,4,7,22H2,2-3H3,(H,25,26,27)/b24-23+
InChIKeyCOGYIRHLULCYJK-WCWDXBQESA-N
XLogP5.18
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
CID 161244887
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719
2-amino-4-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 91548900
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
4-[[4-[(4-methoxy-2-methylphenyl)diazenyl]-3-methylphenyl]diazenyl]-2,5-dimethylaniline
CID 148790382
7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137280003
[4-[(4-amino-2,5-dimethylphenyl)diazenyl]phenyl]methanol
CID 121277010

Frequently Asked Questions

What is the IUPAC name of CID 58331004?
The IUPAC name of CID 58331004 (CID 58331004) is not available.
What is the SMILES notation for CID 58331004?
The canonical SMILES for CID 58331004 is [CH]CCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3cc(C)c(N)cc3C)ccc2c1.
What is the InChIKey of CID 58331004?
The InChIKey is COGYIRHLULCYJK-WCWDXBQESA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-4-7-28-17-10-15-5-6-16(11-18(15)21(12-17)29(25,26)27)23-24-20-9-13(2)19(22)8-14(20)3/h1,5-6,8-12H,4,7,22H2,2-3H3,(H,25,26,27)/b24-23+.
What are the key properties of CID 58331004?
CID 58331004 has a molecular weight of 411.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58331004 is sourced from PubChem (CID 58331004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).