2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide

C22H22N2O8S2 — CID 164984356

IUPAC2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc(C(C)=O)cc3)cc2)c(S(=O)(=O)O)c1.O=S(=O)=O.[H][H]
InChIInChI=1S/C22H20N2O5S.O3S.H2/c1-14(25)15-3-5-17(6-4-15)22(26)24-18-9-7-16(8-10-18)20-12-11-19(23-2)13-21(20)30(27,28)29;1-4(2)3;/h3-13,23H,1-2H3,(H,24,26)(H,27,28,29);;1H
InChIKeyFYEWUSWSPCJFQV-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide

2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide (PubChem CID 164984356) has the molecular formula C22H22N2O8S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide.

Molecular Properties

Compound Name2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
PubChem CID164984356
Molecular FormulaC22H22N2O8S2
Molecular Weight506.56 g/mol
Exact Mass506.08
IUPAC Name2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide
SMILESCNc1ccc(-c2ccc(NC(=O)c3ccc(C(C)=O)cc3)cc2)c(S(=O)(=O)O)c1.O=S(=O)=O.[H][H]
InChIInChI=1S/C22H20N2O5S.O3S.H2/c1-14(25)15-3-5-17(6-4-15)22(26)24-18-9-7-16(8-10-18)20-12-11-19(23-2)13-21(20)30(27,28)29;1-4(2)3;/h3-13,23H,1-2H3,(H,24,26)(H,27,28,29);;1H
InChIKeyFYEWUSWSPCJFQV-UHFFFAOYSA-N
XLogP3.34
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.34
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

5-[(6-acetylnaphthalene-2-carbonyl)amino]-2-[4-(methylamino)phenyl]benzenesulfonic acid;sulfur trioxide
CID 157215025
2-[4-[(6-acetylnaphthalene-2-carbonyl)amino]-2-sulfophenyl]-5-(methylamino)benzenesulfonic acid
CID 87174418
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
CID 170308775
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
1-N-(4-acetylphenyl)-4-N-(3,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049646
4-acetyl-N-[4-(1-hydroxy-6-methylimidazo[4,5-b]pyridin-2-yl)phenyl]benzamide;molecular hydrogen
CID 145498614
N-(4-acetylphenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 46568918
N-(4-acetylphenyl)-4-propan-2-ylsulfonylbenzamide
CID 41148685
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
4-(4-acetylphenoxy)-N-[4-[[4-(methylamino)phenyl]methyl]phenyl]benzamide
CID 23531471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide?
The IUPAC name of 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide (CID 164984356) is 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide.
What is the SMILES notation for 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide?
The canonical SMILES for 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide is CNc1ccc(-c2ccc(NC(=O)c3ccc(C(C)=O)cc3)cc2)c(S(=O)(=O)O)c1.O=S(=O)=O.[H][H].
What is the InChIKey of 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide?
The InChIKey is FYEWUSWSPCJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S.O3S.H2/c1-14(25)15-3-5-17(6-4-15)22(26)24-18-9-7-16(8-10-18)20-12-11-19(23-2)13-21(20)30(27,28)29;1-4(2)3;/h3-13,23H,1-2H3,(H,24,26)(H,27,28,29);;1H.
What are the key properties of 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide?
2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide has a molecular weight of 506.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylbenzoyl)amino]phenyl]-5-(methylamino)benzenesulfonic acid;molecular hydrogen;sulfur trioxide is sourced from PubChem (CID 164984356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).