7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid

C20H22N2O11S4 — CID 19868161

IUPAC7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
SMILESNc1ccc(Nc2ccc3cc(S(=O)(=O)CCO)cc(S(=O)(=O)O)c3c2)c(S(=O)(=O)CCS(=O)(=O)O)c1
InChIInChI=1S/C20H22N2O11S4/c21-14-2-4-18(20(10-14)35(26,27)7-8-36(28,29)30)22-15-3-1-13-9-16(34(24,25)6-5-23)12-19(17(13)11-15)37(31,32)33/h1-4,9-12,22-23H,5-8,21H2,(H,28,29,30)(H,31,32,33)
InChIKeyRLHHMZVKTZLDNM-UHFFFAOYSA-N
MW594.67 g/mol
LogP0.84
Rot. Bonds10

About 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid

7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid (PubChem CID 19868161) has the molecular formula C20H22N2O11S4 and a molecular weight of 594.67 g/mol. Its IUPAC name is 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
PubChem CID19868161
Molecular FormulaC20H22N2O11S4
Molecular Weight594.67 g/mol
Exact Mass594.01
IUPAC Name7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid
SMILESNc1ccc(Nc2ccc3cc(S(=O)(=O)CCO)cc(S(=O)(=O)O)c3c2)c(S(=O)(=O)CCS(=O)(=O)O)c1
InChIInChI=1S/C20H22N2O11S4/c21-14-2-4-18(20(10-14)35(26,27)7-8-36(28,29)30)22-15-3-1-13-9-16(34(24,25)6-5-23)12-19(17(13)11-15)37(31,32)33/h1-4,9-12,22-23H,5-8,21H2,(H,28,29,30)(H,31,32,33)
InChIKeyRLHHMZVKTZLDNM-UHFFFAOYSA-N
XLogP0.84
TPSA235.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(2-hydroxyethylsulfonyl)naphthalene-2-sulfonic acid
CID 19914129
7-amino-3-(2-sulfooxyethylsulfonyl)naphthalene-1-sulfonic acid
CID 14670624
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
CID 21285176
2-[5-amino-2-(4-aminobutylamino)phenyl]sulfonylethanesulfonic acid
CID 21285173
2-[5-amino-2-[4-(2-hydroxyethylsulfonyl)-N-methylanilino]phenyl]sulfonylethanesulfonic acid
CID 19868163
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
2-[3-[4-amino-2-(2-hydroxyethylsulfonyl)anilino]propylsulfonyl]ethanol
CID 121356188
5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid
CID 19809348
2-[5-amino-2-(1-phenylethylamino)phenyl]sulfonylethanol
CID 70408457
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid?
The IUPAC name of 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid (CID 19868161) is 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid is Nc1ccc(Nc2ccc3cc(S(=O)(=O)CCO)cc(S(=O)(=O)O)c3c2)c(S(=O)(=O)CCS(=O)(=O)O)c1.
What is the InChIKey of 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid?
The InChIKey is RLHHMZVKTZLDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O11S4/c21-14-2-4-18(20(10-14)35(26,27)7-8-36(28,29)30)22-15-3-1-13-9-16(34(24,25)6-5-23)12-19(17(13)11-15)37(31,32)33/h1-4,9-12,22-23H,5-8,21H2,(H,28,29,30)(H,31,32,33).
What are the key properties of 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid?
7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid has a molecular weight of 594.67 g/mol, XLogP of 0.84, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-2-(2-sulfoethylsulfonyl)anilino]-3-(2-hydroxyethylsulfonyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 19868161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).