5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one

C29H30ClN5O3S — CID 87191576

IUPAC5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one
SMILESO=C1CCC(N2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc(Cl)n3)CC2)CN1
InChIInChI=1S/C29H30ClN5O3S/c30-27-16-20(17-28(33-27)32-21-12-14-34(15-13-21)22-10-11-29(36)31-18-22)25-19-35(26-9-5-4-8-24(25)26)39(37,38)23-6-2-1-3-7-23/h1-9,16-17,19,21-22H,10-15,18H2,(H,31,36)(H,32,33)
InChIKeyNTADOICTEWCSLM-UHFFFAOYSA-N
MW564.11 g/mol
LogP4.75
Rot. Bonds6

About 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one

5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one (PubChem CID 87191576) has the molecular formula C29H30ClN5O3S and a molecular weight of 564.11 g/mol. Its IUPAC name is 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one
PubChem CID87191576
Molecular FormulaC29H30ClN5O3S
Molecular Weight564.11 g/mol
Exact Mass563.18
IUPAC Name5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one
SMILESO=C1CCC(N2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc(Cl)n3)CC2)CN1
InChIInChI=1S/C29H30ClN5O3S/c30-27-16-20(17-28(33-27)32-21-12-14-34(15-13-21)22-10-11-29(36)31-18-22)25-19-35(26-9-5-4-8-24(25)26)39(37,38)23-6-2-1-3-7-23/h1-9,16-17,19,21-22H,10-15,18H2,(H,31,36)(H,32,33)
InChIKeyNTADOICTEWCSLM-UHFFFAOYSA-N
XLogP4.75
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.11
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one?
The IUPAC name of 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one (CID 87191576) is 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one.
What is the SMILES notation for 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one?
The canonical SMILES for 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one is O=C1CCC(N2CCC(Nc3cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)cc(Cl)n3)CC2)CN1.
What is the InChIKey of 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one?
The InChIKey is NTADOICTEWCSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3S/c30-27-16-20(17-28(33-27)32-21-12-14-34(15-13-21)22-10-11-29(36)31-18-22)25-19-35(26-9-5-4-8-24(25)26)39(37,38)23-6-2-1-3-7-23/h1-9,16-17,19,21-22H,10-15,18H2,(H,31,36)(H,32,33).
What are the key properties of 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one?
5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one has a molecular weight of 564.11 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-6-chloro-2-pyridinyl]amino]piperidin-1-yl]piperidin-2-one is sourced from PubChem (CID 87191576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).