[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C32H35NO4S — CID 155561927

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1
InChIInChI=1S/C32H35NO4S/c1-20(2)26-18-29(21(3)4)31(30(19-26)22(5)6)38(35,36)37-28-15-13-27(14-16-28)33-32(34)25-12-11-23-9-7-8-10-24(23)17-25/h7-22H,1-6H3,(H,33,34)
InChIKeyXTKFBIRQBZNNKC-UHFFFAOYSA-N
MW529.70 g/mol
LogP8.23
Rot. Bonds8

About [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 155561927) has the molecular formula C32H35NO4S and a molecular weight of 529.70 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID155561927
Molecular FormulaC32H35NO4S
Molecular Weight529.70 g/mol
Exact Mass529.23
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1
InChIInChI=1S/C32H35NO4S/c1-20(2)26-18-29(21(3)4)31(30(19-26)22(5)6)38(35,36)37-28-15-13-27(14-16-28)33-32(34)25-12-11-23-9-7-8-10-24(23)17-25/h7-22H,1-6H3,(H,33,34)
InChIKeyXTKFBIRQBZNNKC-UHFFFAOYSA-N
XLogP8.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-naphthalen-2-yl-4-propan-2-yloxybenzamide
CID 823400
1-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109049815
N-(4-formylphenyl)naphthalene-2-carboxamide
CID 87842384
N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
methyl 3-[4-(naphthalene-2-carbonylamino)phenyl]prop-2-enoate
CID 66958345
N-[4-(6-methylpyridazin-3-yl)oxyphenyl]naphthalene-2-carboxamide
CID 70703281
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
4-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)benzamide
CID 16651154
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 155561927) is [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is XTKFBIRQBZNNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4S/c1-20(2)26-18-29(21(3)4)31(30(19-26)22(5)6)38(35,36)37-28-15-13-27(14-16-28)33-32(34)25-12-11-23-9-7-8-10-24(23)17-25/h7-22H,1-6H3,(H,33,34).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 529.70 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 155561927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).