7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

C21H22N2O9S2 — CID 126503738

IUPAC7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
SMILESCOc1cc(C(=O)Nc2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)ccc1N
InChIInChI=1S/C21H22N2O9S2/c1-31-20-11-13(3-6-18(20)22)21(24)23-15-4-5-17-14(9-15)10-16(34(28,29)30)12-19(17)32-7-2-8-33(25,26)27/h3-6,9-12H,2,7-8,22H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyZGPLUMJXGZKXAT-UHFFFAOYSA-N
MW510.55 g/mol
LogP2.59
Rot. Bonds9

About 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (PubChem CID 126503738) has the molecular formula C21H22N2O9S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
PubChem CID126503738
Molecular FormulaC21H22N2O9S2
Molecular Weight510.55 g/mol
Exact Mass510.08
IUPAC Name7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
SMILESCOc1cc(C(=O)Nc2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)ccc1N
InChIInChI=1S/C21H22N2O9S2/c1-31-20-11-13(3-6-18(20)22)21(24)23-15-4-5-17-14(9-15)10-16(34(28,29)30)12-19(17)32-7-2-8-33(25,26)27/h3-6,9-12H,2,7-8,22H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyZGPLUMJXGZKXAT-UHFFFAOYSA-N
XLogP2.59
TPSA182.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-methoxybenzoyl)amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 130236144
6-[(4-aminobenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503731
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
6-[(4-aminobenzoyl)amino]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 126503733
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
4-[(3-amino-4-methoxybenzoyl)amino]benzenesulfonic acid
CID 21406545
4-amino-N-(3-chloro-4-methylphenyl)-3-methoxybenzamide
CID 104782321
7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137492471

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (CID 126503738) is 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is COc1cc(C(=O)Nc2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)ccc1N.
What is the InChIKey of 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The InChIKey is ZGPLUMJXGZKXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O9S2/c1-31-20-11-13(3-6-18(20)22)21(24)23-15-4-5-17-14(9-15)10-16(34(28,29)30)12-19(17)32-7-2-8-33(25,26)27/h3-6,9-12H,2,7-8,22H2,1H3,(H,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid has a molecular weight of 510.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 126503738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).