N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C30H31N3O5S — CID 3342078

IUPACN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N3O5S/c34-28(11-6-18-33-29(35)26-9-4-5-10-27(26)30(33)36)31-24-12-14-25(15-13-24)39(37,38)32-19-16-23(17-20-32)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,23H,6,11,16-21H2,(H,31,34)
InChIKeyYVGUWACOFOMTHM-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.34
Rot. Bonds9

About N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 3342078) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID3342078
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N3O5S/c34-28(11-6-18-33-29(35)26-9-4-5-10-27(26)30(33)36)31-24-12-14-25(15-13-24)39(37,38)32-19-16-23(17-20-32)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,23H,6,11,16-21H2,(H,31,34)
InChIKeyYVGUWACOFOMTHM-UHFFFAOYSA-N
XLogP4.34
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 55875990
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 40786037
N-(4-anilinophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2953922
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2-nitrocyclopropane-1-carboxamide
CID 55774121
4-(1,3-dioxoisoindol-2-yl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]butanamide
CID 29196602
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 1119719
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26906391
6-(1,3-dioxoisoindol-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]hexanamide
CID 108759249
N,N'-bis[4-(4-methylpiperidin-1-yl)sulfonylphenyl]hexanediamide
CID 5172520
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 45353571
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylsulfonylphenyl)butanamide
CID 55817431
N-(4-acetamidophenyl)-3-(4-benzylpiperidin-1-yl)propanamide
CID 109032583

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 3342078) is N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is YVGUWACOFOMTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c34-28(11-6-18-33-29(35)26-9-4-5-10-27(26)30(33)36)31-24-12-14-25(15-13-24)39(37,38)32-19-16-23(17-20-32)21-22-7-2-1-3-8-22/h1-5,7-10,12-15,23H,6,11,16-21H2,(H,31,34).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 545.66 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 3342078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).