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

C26H27ClN4O4S — CID 57392348

IUPAC6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCC(c2cccnc2)C1
InChIInChI=1S/C26H27ClN4O4S/c27-22-7-5-19-14-23(8-6-18(19)13-22)36(34,35)29-24-4-2-11-31(26(24)33)17-25(32)30-12-9-21(16-30)20-3-1-10-28-15-20/h1,3,5-8,10,13-15,21,24,29H,2,4,9,11-12,16-17H2/t21?,24-/m0/s1
InChIKeyZDKMPOBKBRWNBR-FHZUCYEKSA-N
MW527.05 g/mol
LogP3.17
Rot. Bonds6

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

6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 57392348) 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-(3-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-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
PubChem CID57392348
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCC(c2cccnc2)C1
InChIInChI=1S/C26H27ClN4O4S/c27-22-7-5-19-14-23(8-6-18(19)13-22)36(34,35)29-24-4-2-11-31(26(24)33)17-25(32)30-12-9-21(16-30)20-3-1-10-28-15-20/h1,3,5-8,10,13-15,21,24,29H,2,4,9,11-12,16-17H2/t21?,24-/m0/s1
InChIKeyZDKMPOBKBRWNBR-FHZUCYEKSA-N
XLogP3.17
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 ≤ 53.17
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-(3-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-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide (CID 57392348) is 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-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-(3-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-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCC(c2cccnc2)C1.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is ZDKMPOBKBRWNBR-FHZUCYEKSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c27-22-7-5-19-14-23(8-6-18(19)13-22)36(34,35)29-24-4-2-11-31(26(24)33)17-25(32)30-12-9-21(16-30)20-3-1-10-28-15-20/h1,3,5-8,10,13-15,21,24,29H,2,4,9,11-12,16-17H2/t21?,24-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 527.05 g/mol, XLogP of 3.17, 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-(3-pyridin-3-ylpyrrolidin-1-yl)ethyl]piperidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 57392348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).