buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide

C24H32ClN3O3S — CID 143449802

IUPACbuta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide
SMILESC/C=C(\C)NS(=O)(=O)C1CCN(C(=O)CCn2ccc3cc(Cl)ccc32)CC1.C=CC=C
InChIInChI=1S/C20H26ClN3O3S.C4H6/c1-3-15(2)22-28(26,27)18-7-11-24(12-8-18)20(25)9-13-23-10-6-16-14-17(21)4-5-19(16)23;1-3-4-2/h3-6,10,14,18,22H,7-9,11-13H2,1-2H3;3-4H,1-2H2/b15-3+;
InChIKeyUFOSHJQDORGAGN-LWHXKZGOSA-N
MW478.06 g/mol
LogP4.88
Rot. Bonds7

About buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide

buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide (PubChem CID 143449802) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide.

Molecular Properties

Compound Namebuta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide
PubChem CID143449802
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Namebuta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide
SMILESC/C=C(\C)NS(=O)(=O)C1CCN(C(=O)CCn2ccc3cc(Cl)ccc32)CC1.C=CC=C
InChIInChI=1S/C20H26ClN3O3S.C4H6/c1-3-15(2)22-28(26,27)18-7-11-24(12-8-18)20(25)9-13-23-10-6-16-14-17(21)4-5-19(16)23;1-3-4-2/h3-6,10,14,18,22H,7-9,11-13H2,1-2H3;3-4H,1-2H2/b15-3+;
InChIKeyUFOSHJQDORGAGN-LWHXKZGOSA-N
XLogP4.88
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide?
The IUPAC name of buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide (CID 143449802) is buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide.
What is the SMILES notation for buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide?
The canonical SMILES for buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide is C/C=C(\C)NS(=O)(=O)C1CCN(C(=O)CCn2ccc3cc(Cl)ccc32)CC1.C=CC=C.
What is the InChIKey of buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide?
The InChIKey is UFOSHJQDORGAGN-LWHXKZGOSA-N. The full InChI is InChI=1S/C20H26ClN3O3S.C4H6/c1-3-15(2)22-28(26,27)18-7-11-24(12-8-18)20(25)9-13-23-10-6-16-14-17(21)4-5-19(16)23;1-3-4-2/h3-6,10,14,18,22H,7-9,11-13H2,1-2H3;3-4H,1-2H2/b15-3+;.
What are the key properties of buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide?
buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide has a molecular weight of 478.06 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N-[(E)-but-2-en-2-yl]-1-[3-(5-chloroindol-1-yl)propanoyl]piperidine-4-sulfonamide is sourced from PubChem (CID 143449802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).