N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide

C23H19NO4S — CID 1073703

IUPACN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C23H19NO4S/c1-15-6-10-18(11-7-15)29(27,28)24-17-9-13-21(25)20(14-17)23-19-5-3-2-4-16(19)8-12-22(23)26/h2-14,24-26H,1H3
InChIKeyLSZNNKFDPOPYBA-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.03
Rot. Bonds4

About N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 1073703) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID1073703
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C23H19NO4S/c1-15-6-10-18(11-7-15)29(27,28)24-17-9-13-21(25)20(14-17)23-19-5-3-2-4-16(19)8-12-22(23)26/h2-14,24-26H,1H3
InChIKeyLSZNNKFDPOPYBA-UHFFFAOYSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide (CID 1073703) is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is LSZNNKFDPOPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-15-6-10-18(11-7-15)29(27,28)24-17-9-13-21(25)20(14-17)23-19-5-3-2-4-16(19)8-12-22(23)26/h2-14,24-26H,1H3.
What are the key properties of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1073703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).