N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide

C23H22N4O4S — CID 135669407

IUPACN-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(/N=N/C(=O)C3=CCNC=C3)c(O)c3c2CC=CC3)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-6-8-17(9-7-15)32(30,31)27-20-14-21(22(28)19-5-3-2-4-18(19)20)25-26-23(29)16-10-12-24-13-11-16/h2-3,6-12,14,24,27-28H,4-5,13H2,1H3/b26-25+
InChIKeyQSGOTRFMKDTVNU-OCEACIFDSA-N
MW450.52 g/mol
LogP3.81
Rot. Bonds5

About N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide

N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide (PubChem CID 135669407) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide
PubChem CID135669407
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(/N=N/C(=O)C3=CCNC=C3)c(O)c3c2CC=CC3)cc1
InChIInChI=1S/C23H22N4O4S/c1-15-6-8-17(9-7-15)32(30,31)27-20-14-21(22(28)19-5-3-2-4-18(19)20)25-26-23(29)16-10-12-24-13-11-16/h2-3,6-12,14,24,27-28H,4-5,13H2,1H3/b26-25+
InChIKeyQSGOTRFMKDTVNU-OCEACIFDSA-N
XLogP3.81
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide?
The IUPAC name of N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide (CID 135669407) is N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide.
What is the SMILES notation for N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide?
The canonical SMILES for N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide is Cc1ccc(S(=O)(=O)Nc2cc(/N=N/C(=O)C3=CCNC=C3)c(O)c3c2CC=CC3)cc1.
What is the InChIKey of N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide?
The InChIKey is QSGOTRFMKDTVNU-OCEACIFDSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-15-6-8-17(9-7-15)32(30,31)27-20-14-21(22(28)19-5-3-2-4-18(19)20)25-26-23(29)16-10-12-24-13-11-16/h2-3,6-12,14,24,27-28H,4-5,13H2,1H3/b26-25+.
What are the key properties of N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide?
N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-2-yl]imino]-1,2-dihydropyridine-4-carboxamide is sourced from PubChem (CID 135669407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).