6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C23H28ClN3O5S — CID 69329814

IUPAC6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCOC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C23H28ClN3O5S/c1-15(22(28)26-10-3-4-19(14-26)32-2)27-11-9-21(23(27)29)25-33(30,31)20-8-6-16-12-18(24)7-5-17(16)13-20/h5-8,12-13,15,19,21,25H,3-4,9-11,14H2,1-2H3/t15-,19?,21-/m0/s1
InChIKeyUARXTTHTIJYEMD-OBSROXCCSA-N
MW494.01 g/mol
LogP2.40
Rot. Bonds6

About 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69329814) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID69329814
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCOC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C23H28ClN3O5S/c1-15(22(28)26-10-3-4-19(14-26)32-2)27-11-9-21(23(27)29)25-33(30,31)20-8-6-16-12-18(24)7-5-17(16)13-20/h5-8,12-13,15,19,21,25H,3-4,9-11,14H2,1-2H3/t15-,19?,21-/m0/s1
InChIKeyUARXTTHTIJYEMD-OBSROXCCSA-N
XLogP2.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.40
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)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69329814) is 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is COC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is UARXTTHTIJYEMD-OBSROXCCSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-15(22(28)26-10-3-4-19(14-26)32-2)27-11-9-21(23(27)29)25-33(30,31)20-8-6-16-12-18(24)7-5-17(16)13-20/h5-8,12-13,15,19,21,25H,3-4,9-11,14H2,1-2H3/t15-,19?,21-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 494.01 g/mol, XLogP of 2.40, 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)-1-[(2S)-1-(3-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69329814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).