8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid

C21H16N2O9S2 — CID 139768544

IUPAC8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNC(=O)N(c1cccc2c(O)cc(S(=O)(=O)O)cc12)c1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C21H16N2O9S2/c22-21(26)23(17-5-1-3-13-15(17)7-11(9-19(13)24)33(27,28)29)18-6-2-4-14-16(18)8-12(10-20(14)25)34(30,31)32/h1-10,24-25H,(H2,22,26)(H,27,28,29)(H,30,31,32)
InChIKeyOEDWMXCLJVYVMQ-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.11
Rot. Bonds4

About 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid

8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 139768544) has the molecular formula C21H16N2O9S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID139768544
Molecular FormulaC21H16N2O9S2
Molecular Weight504.50 g/mol
Exact Mass504.03
IUPAC Name8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNC(=O)N(c1cccc2c(O)cc(S(=O)(=O)O)cc12)c1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIInChI=1S/C21H16N2O9S2/c22-21(26)23(17-5-1-3-13-15(17)7-11(9-19(13)24)33(27,28)29)18-6-2-4-14-16(18)8-12(10-20(14)25)34(30,31)32/h1-10,24-25H,(H2,22,26)(H,27,28,29)(H,30,31,32)
InChIKeyOEDWMXCLJVYVMQ-UHFFFAOYSA-N
XLogP3.11
TPSA195.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642
8-formyl-4-hydroxynaphthalene-2-sulfonic acid
CID 163232979
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
8-[(2-chloroacetyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 154373484
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
4,9-dihydroxyanthracene-2-sulfonic acid
CID 141399647
7-acetyl-8-amino-4-hydroxynaphthalene-2-sulfonic acid
CID 19736188
CID 87126465
CID 87126465
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
4-carbamoyloxy-5-hydroxybenzene-1,3-disulfonic acid
CID 87517544
1-naphthalen-1-yl-1-sulfamoylurea
CID 174809861
1,4-dihydroxynaphthalene-2,7-disulfonic acid
CID 151440916

Frequently Asked Questions

What is the IUPAC name of 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 139768544) is 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid is NC(=O)N(c1cccc2c(O)cc(S(=O)(=O)O)cc12)c1cccc2c(O)cc(S(=O)(=O)O)cc12.
What is the InChIKey of 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is OEDWMXCLJVYVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O9S2/c22-21(26)23(17-5-1-3-13-15(17)7-11(9-19(13)24)33(27,28)29)18-6-2-4-14-16(18)8-12(10-20(14)25)34(30,31)32/h1-10,24-25H,(H2,22,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 504.50 g/mol, XLogP of 3.11, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[carbamoyl-(5-hydroxy-7-sulfonaphthalen-1-yl)amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 139768544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).