6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide

C26H27ClN4O4S — CID 57394086

IUPAC6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C26H27ClN4O4S/c27-21-9-7-19-15-22(10-8-18(19)14-21)36(34,35)29-23-5-2-12-30(26(23)33)17-25(32)31-13-3-6-24(31)20-4-1-11-28-16-20/h1,4,7-11,14-16,23-24,29H,2-3,5-6,12-13,17H2/t23-,24?/m0/s1
InChIKeyGEQMCWUFSSQHDC-UXMRNZNESA-N
MW527.05 g/mol
LogP3.52
Rot. Bonds6

About 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 57394086) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID57394086
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C26H27ClN4O4S/c27-21-9-7-19-15-22(10-8-18(19)14-21)36(34,35)29-23-5-2-12-30(26(23)33)17-25(32)31-13-3-6-24(31)20-4-1-11-28-16-20/h1,4,7-11,14-16,23-24,29H,2-3,5-6,12-13,17H2/t23-,24?/m0/s1
InChIKeyGEQMCWUFSSQHDC-UXMRNZNESA-N
XLogP3.52
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (CID 57394086) is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is GEQMCWUFSSQHDC-UXMRNZNESA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c27-21-9-7-19-15-22(10-8-18(19)14-21)36(34,35)29-23-5-2-12-30(26(23)33)17-25(32)31-13-3-6-24(31)20-4-1-11-28-16-20/h1,4,7-11,14-16,23-24,29H,2-3,5-6,12-13,17H2/t23-,24?/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 527.05 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 57394086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).