N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide

C21H29N3O6S — CID 55674176

IUPACN-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)CC1
InChIInChI=1S/C21H29N3O6S/c1-3-13-31(28,29)22-16-7-10-23(11-8-16)19(25)15-5-6-17-18(14-15)21(27)24(20(17)26)9-4-12-30-2/h5-6,14,16,22H,3-4,7-13H2,1-2H3
InChIKeyFUQQSWNCSQUPDY-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.25
Rot. Bonds9

About N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 55674176) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID55674176
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC NameN-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)CC1
InChIInChI=1S/C21H29N3O6S/c1-3-13-31(28,29)22-16-7-10-23(11-8-16)19(25)15-5-6-17-18(14-15)21(27)24(20(17)26)9-4-12-30-2/h5-6,14,16,22H,3-4,7-13H2,1-2H3
InChIKeyFUQQSWNCSQUPDY-UHFFFAOYSA-N
XLogP1.25
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
CID 108564596
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 55688991
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
2-(3-methoxypropyl)-1,3-dioxo-N-(1-pentanoylpiperidin-4-yl)isoindole-5-carboxamide
CID 108551812
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930323
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108535074
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide (CID 55674176) is N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)CC1.
What is the InChIKey of N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is FUQQSWNCSQUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-3-13-31(28,29)22-16-7-10-23(11-8-16)19(25)15-5-6-17-18(14-15)21(27)24(20(17)26)9-4-12-30-2/h5-6,14,16,22H,3-4,7-13H2,1-2H3.
What are the key properties of N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 451.55 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 55674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).