N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide

C21H23N3O3S — CID 59185702

IUPACN-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C3CC(=O)NCC3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14(2)28(26,27)24-20-13-23-21(25)12-19(20)17-6-4-15(5-7-17)16-8-10-18(22-3)11-9-16/h4-11,14,19-20,24H,12-13H2,1-2H3,(H,23,25)
InChIKeyIVBSVIINWVOGIL-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.20
Rot. Bonds5

About N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide

N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide (PubChem CID 59185702) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
PubChem CID59185702
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(C3CC(=O)NCC3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14(2)28(26,27)24-20-13-23-21(25)12-19(20)17-6-4-15(5-7-17)16-8-10-18(22-3)11-9-16/h4-11,14,19-20,24H,12-13H2,1-2H3,(H,23,25)
InChIKeyIVBSVIINWVOGIL-UHFFFAOYSA-N
XLogP3.20
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide (CID 59185702) is N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide is [C-]#[N+]c1ccc(-c2ccc(C3CC(=O)NCC3NS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The InChIKey is IVBSVIINWVOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(2)28(26,27)24-20-13-23-21(25)12-19(20)17-6-4-15(5-7-17)16-8-10-18(22-3)11-9-16/h4-11,14,19-20,24H,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 59185702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).