N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide

C31H34N2O5S — CID 19219107

IUPACN-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
SMILESCCCCc1ccc(N(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N2O5S/c1-3-4-10-24-16-18-25(19-17-24)33(39(37,38)26-20-14-23(2)15-21-26)29(34)13-6-5-9-22-32-30(35)27-11-7-8-12-28(27)31(32)36/h7-8,11-12,14-21H,3-6,9-10,13,22H2,1-2H3
InChIKeyKPWDVTKKWOMLGX-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.92
Rot. Bonds12

About N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide

N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide (PubChem CID 19219107) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
PubChem CID19219107
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC NameN-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
SMILESCCCCc1ccc(N(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H34N2O5S/c1-3-4-10-24-16-18-25(19-17-24)33(39(37,38)26-20-14-23(2)15-21-26)29(34)13-6-5-9-22-32-30(35)27-11-7-8-12-28(27)31(32)36/h7-8,11-12,14-21H,3-6,9-10,13,22H2,1-2H3
InChIKeyKPWDVTKKWOMLGX-UHFFFAOYSA-N
XLogP5.92
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219040
N-(4-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 19219016
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(4-chlorophenyl)sulfonyl-6-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)hexanamide
CID 19219104
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-phenoxybutanamide
CID 19218615
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(4-propylphenoxy)acetamide
CID 19212877
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218723
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylfuran-2-carboxamide
CID 19210446
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 19210471

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide?
The IUPAC name of N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide (CID 19219107) is N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide.
What is the SMILES notation for N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide?
The canonical SMILES for N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide is CCCCc1ccc(N(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide?
The InChIKey is KPWDVTKKWOMLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-3-4-10-24-16-18-25(19-17-24)33(39(37,38)26-20-14-23(2)15-21-26)29(34)13-6-5-9-22-32-30(35)27-11-7-8-12-28(27)31(32)36/h7-8,11-12,14-21H,3-6,9-10,13,22H2,1-2H3.
What are the key properties of N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide?
N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide has a molecular weight of 546.69 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide is sourced from PubChem (CID 19219107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).