2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C30H28F2N4O3S2 — CID 155537092

IUPAC2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1
InChIInChI=1S/C30H28F2N4O3S2/c31-23-5-9-29(26(32)16-23)41(38,39)34-24-15-21(17-33-18-24)28-8-7-27(40-28)20-4-6-25-22(14-20)19-36(30(25)37)13-12-35-10-2-1-3-11-35/h4-9,14-18,34H,1-3,10-13,19H2
InChIKeyLPLNWOWXFYUPNA-UHFFFAOYSA-N
MW594.71 g/mol
LogP6.00
Rot. Bonds8

About 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 155537092) has the molecular formula C30H28F2N4O3S2 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID155537092
Molecular FormulaC30H28F2N4O3S2
Molecular Weight594.71 g/mol
Exact Mass594.16
IUPAC Name2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1
InChIInChI=1S/C30H28F2N4O3S2/c31-23-5-9-29(26(32)16-23)41(38,39)34-24-15-21(17-33-18-24)28-8-7-27(40-28)20-4-6-25-22(14-20)19-36(30(25)37)13-12-35-10-2-1-3-11-35/h4-9,14-18,34H,1-3,10-13,19H2
InChIKeyLPLNWOWXFYUPNA-UHFFFAOYSA-N
XLogP6.00
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 155537092) is 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is O=C1c2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc2CN1CCN1CCCCC1.
What is the InChIKey of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is LPLNWOWXFYUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3S2/c31-23-5-9-29(26(32)16-23)41(38,39)34-24-15-21(17-33-18-24)28-8-7-27(40-28)20-4-6-25-22(14-20)19-36(30(25)37)13-12-35-10-2-1-3-11-35/h4-9,14-18,34H,1-3,10-13,19H2.
What are the key properties of 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 594.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[5-[1-oxo-2-(2-piperidin-1-ylethyl)-3H-isoindol-5-yl]thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 155537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).