5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide

C26H22N2O8S2 — CID 157215025

IUPAC5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)cc1.O=S(=O)=O
InChIInChI=1S/C26H22N2O5S.O3S/c1-16(29)18-3-4-20-14-21(6-5-19(20)13-18)26(30)28-23-11-12-24(25(15-23)34(31,32)33)17-7-9-22(27-2)10-8-17;1-4(2)3/h3-15,27H,1-2H3,(H,28,30)(H,31,32,33);
InChIKeyASHVJZJMHXTCPE-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.25
Rot. Bonds6

About 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide

5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 157215025) has the molecular formula C26H22N2O8S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
PubChem CID157215025
Molecular FormulaC26H22N2O8S2
Molecular Weight554.60 g/mol
Exact Mass554.08
IUPAC Name5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)cc1.O=S(=O)=O
InChIInChI=1S/C26H22N2O5S.O3S/c1-16(29)18-3-4-20-14-21(6-5-19(20)13-18)26(30)28-23-11-12-24(25(15-23)34(31,32)33)17-7-9-22(27-2)10-8-17;1-4(2)3/h3-15,27H,1-2H3,(H,28,30)(H,31,32,33);
InChIKeyASHVJZJMHXTCPE-UHFFFAOYSA-N
XLogP4.25
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
CID 87174418
2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
CID 164984356
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328
N-(3-acetylphenyl)naphthalene-2-carboxamide
CID 2274462
4-[(3-acetylbenzoyl)amino]benzenesulfonic acid;deuteride
CID 158960511
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
2-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-5-methylbenzenesulfonic acid;sulfur trioxide
CID 161112605
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
7-acetyl-N-(4-ethynylphenyl)naphthalene-2-carboxamide
CID 59326229
1-[6-(2-hydroxyethylamino)naphthalen-2-yl]ethanone
CID 71475376

Frequently Asked Questions

What is the IUPAC name of 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide (CID 157215025) is 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide is CNc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(C)=O)ccc4c3)cc2S(=O)(=O)O)cc1.O=S(=O)=O.
What is the InChIKey of 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide?
The InChIKey is ASHVJZJMHXTCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S.O3S/c1-16(29)18-3-4-20-14-21(6-5-19(20)13-18)26(30)28-23-11-12-24(25(15-23)34(31,32)33)17-7-9-22(27-2)10-8-17;1-4(2)3/h3-15,27H,1-2H3,(H,28,30)(H,31,32,33);.
What are the key properties of 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide?
5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 554.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 157215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).