6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid

C19H16ClNO7S2 — CID 18431383

IUPAC6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)c1cccc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C19H16ClNO7S2/c20-6-7-29(24,25)15-3-1-2-13(9-15)19(23)21-14-5-4-12-8-16(30(26,27)28)11-18(22)17(12)10-14/h1-5,8-11,22H,6-7H2,(H,21,23)(H,26,27,28)
InChIKeyGHBTWKOFCFLALS-UHFFFAOYSA-N
MW469.92 g/mol
LogP3.06
Rot. Bonds6

About 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid

6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 18431383) has the molecular formula C19H16ClNO7S2 and a molecular weight of 469.92 g/mol. Its IUPAC name is 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID18431383
Molecular FormulaC19H16ClNO7S2
Molecular Weight469.92 g/mol
Exact Mass469.01
IUPAC Name6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)c1cccc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C19H16ClNO7S2/c20-6-7-29(24,25)15-3-1-2-13(9-15)19(23)21-14-5-4-12-8-16(30(26,27)28)11-18(22)17(12)10-14/h1-5,8-11,22H,6-7H2,(H,21,23)(H,26,27,28)
InChIKeyGHBTWKOFCFLALS-UHFFFAOYSA-N
XLogP3.06
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-hydroxy-5-[[3-[[2-[3-[(2-hydroxy-6-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312732
6-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57134662
6-(2-acetamidoethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 154302550
4-hydroxy-6-[2-hydroxy-5-(2-hydroxyethylsulfonyl)anilino]naphthalene-2-sulfonic acid
CID 142136529
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
6-[2-chloroethylsulfonyl(ethyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 22155713
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
6-[(3-aminobenzoyl)amino]-1-hydroxynaphthalene-2-sulfonic acid
CID 23348211

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid (CID 18431383) is 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid is O=C(Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1)c1cccc(S(=O)(=O)CCCl)c1.
What is the InChIKey of 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is GHBTWKOFCFLALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO7S2/c20-6-7-29(24,25)15-3-1-2-13(9-15)19(23)21-14-5-4-12-8-16(30(26,27)28)11-18(22)17(12)10-14/h1-5,8-11,22H,6-7H2,(H,21,23)(H,26,27,28).
What are the key properties of 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid?
6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 469.92 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(2-chloroethylsulfonyl)benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 18431383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).