N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide

C23H26N2O3S — CID 44532007

IUPACN-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCNCc2cccc(O)c2)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-19-11-13-23(14-12-19)29(27,28)25(21-8-3-2-4-9-21)16-6-15-24-18-20-7-5-10-22(26)17-20/h2-5,7-14,17,24,26H,6,15-16,18H2,1H3
InChIKeyFYTUXBABZRTBSH-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.08
Rot. Bonds9

About N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide

N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 44532007) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID44532007
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCNCc2cccc(O)c2)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-19-11-13-23(14-12-19)29(27,28)25(21-8-3-2-4-9-21)16-6-15-24-18-20-7-5-10-22(26)17-20/h2-5,7-14,17,24,26H,6,15-16,18H2,1H3
InChIKeyFYTUXBABZRTBSH-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-hydroxy-N-phenylbenzenesulfonamide
CID 44407802
4-[(2-Hydroxyphenyl)methylamino]benzenesulfonamide
CID 2755728
4-methyl-N-[4-[2-(4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]phenyl]benzenesulfonamide
CID 4108494
4-[(4-Hydroxyphenyl)methylamino]benzenesulfonamide
CID 28452155
N-[2-(3-hydroxyphenyl)ethyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 44439583
3-[[3-(N-benzylanilino)propylamino]methyl]phenol
CID 44531805
3-hydroxy-N-[4-(3-hydroxyphenyl)phenyl]-N-methylbenzenesulfonamide
CID 73347959
3-hydroxy-N-[3-(3-hydroxyphenyl)phenyl]-N-methylbenzenesulfonamide
CID 73354019
4-[(2-Hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115950959
N-(4-amino-2-hydroxyphenyl)-N-benzyl-4-methylbenzenesulfonamide
CID 4655388
N-(4-Hydroxyphenyl)-N,4-dimethylbenzene-1-sulfonamide
CID 2323371
N,4-bis(3-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 73346456

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide (CID 44532007) is N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCNCc2cccc(O)c2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is FYTUXBABZRTBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-19-11-13-23(14-12-19)29(27,28)25(21-8-3-2-4-9-21)16-6-15-24-18-20-7-5-10-22(26)17-20/h2-5,7-14,17,24,26H,6,15-16,18H2,1H3.
What are the key properties of N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-hydroxyphenyl)methylamino]propyl]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 44532007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).