N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide

C32H34N2O5S — CID 22950649

IUPACN-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide
SMILESCCC(C)c1ccc(Oc2cc(NC(=O)c3ccc(C)cc3)c(O)cc2NCS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C32H34N2O5S/c1-5-23(4)24-13-15-26(16-14-24)39-31-19-28(34-32(36)25-11-9-21(2)10-12-25)30(35)18-29(31)33-20-40(37,38)27-8-6-7-22(3)17-27/h6-19,23,33,35H,5,20H2,1-4H3,(H,34,36)
InChIKeyKORSJRPFNSRKDX-UHFFFAOYSA-N
MW558.70 g/mol
LogP7.41
Rot. Bonds10

About N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide

N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide (PubChem CID 22950649) has the molecular formula C32H34N2O5S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide
PubChem CID22950649
Molecular FormulaC32H34N2O5S
Molecular Weight558.70 g/mol
Exact Mass558.22
IUPAC NameN-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide
SMILESCCC(C)c1ccc(Oc2cc(NC(=O)c3ccc(C)cc3)c(O)cc2NCS(=O)(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C32H34N2O5S/c1-5-23(4)24-13-15-26(16-14-24)39-31-19-28(34-32(36)25-11-9-21(2)10-12-25)30(35)18-29(31)33-20-40(37,38)27-8-6-7-22(3)17-27/h6-19,23,33,35H,5,20H2,1-4H3,(H,34,36)
InChIKeyKORSJRPFNSRKDX-UHFFFAOYSA-N
XLogP7.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide?
The IUPAC name of N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide (CID 22950649) is N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide is CCC(C)c1ccc(Oc2cc(NC(=O)c3ccc(C)cc3)c(O)cc2NCS(=O)(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide?
The InChIKey is KORSJRPFNSRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O5S/c1-5-23(4)24-13-15-26(16-14-24)39-31-19-28(34-32(36)25-11-9-21(2)10-12-25)30(35)18-29(31)33-20-40(37,38)27-8-6-7-22(3)17-27/h6-19,23,33,35H,5,20H2,1-4H3,(H,34,36).
What are the key properties of N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide?
N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide has a molecular weight of 558.70 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-butan-2-ylphenoxy)-2-hydroxy-4-[(3-methylphenyl)sulfonylmethylamino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 22950649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).