6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

C14H16ClNO6S2 — CID 22155713

IUPAC6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCN(c1ccc2cc(S(=O)(=O)O)cc(O)c2c1)S(=O)(=O)CCCl
InChIInChI=1S/C14H16ClNO6S2/c1-2-16(23(18,19)6-5-15)11-4-3-10-7-12(24(20,21)22)9-14(17)13(10)8-11/h3-4,7-9,17H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyHCPJDCDTVFQBNK-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.19
Rot. Bonds6

About 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid

6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 22155713) has the molecular formula C14H16ClNO6S2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID22155713
Molecular FormulaC14H16ClNO6S2
Molecular Weight393.87 g/mol
Exact Mass393.01
IUPAC Name6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCCN(c1ccc2cc(S(=O)(=O)O)cc(O)c2c1)S(=O)(=O)CCCl
InChIInChI=1S/C14H16ClNO6S2/c1-2-16(23(18,19)6-5-15)11-4-3-10-7-12(24(20,21)22)9-14(17)13(10)8-11/h3-4,7-9,17H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyHCPJDCDTVFQBNK-UHFFFAOYSA-N
XLogP2.19
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 18431383
6-acetamido-4-hydroxynaphthalene-2-sulfonic acid;6-[acetyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 88729795
CID 87126465
CID 87126465
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
3-chloro-5-hydroxynaphthalene-2,7-disulfonic acid
CID 86057490
4-hydroxy-6-(1-hydroxyethylamino)naphthalene-2-sulfonic acid
CID 88791911
Chromotropic acid sodium salt
CID 88518702
4-hydroxy-6-(3-methyl-4-sulfoanilino)naphthalene-2-sulfonic acid
CID 88759239
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
N-ethyl-N-(3-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 103223825
6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
4-hydroxy-6-[2-(2-hydroxyethylamino)ethylamino]naphthalene-2-sulfonic acid
CID 15450988

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 22155713) is 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is CCN(c1ccc2cc(S(=O)(=O)O)cc(O)c2c1)S(=O)(=O)CCCl.
What is the InChIKey of 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is HCPJDCDTVFQBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6S2/c1-2-16(23(18,19)6-5-15)11-4-3-10-7-12(24(20,21)22)9-14(17)13(10)8-11/h3-4,7-9,17H,2,5-6H2,1H3,(H,20,21,22).
What are the key properties of 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid?
6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 393.87 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 22155713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).