N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

C21H23ClN4O3S — CID 58229458

IUPACN-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)C[C@H](C)O1
InChIInChI=1S/C21H23ClN4O3S/c1-13-11-26(12-14(2)29-13)20-6-7-23-18-5-4-15(8-17(18)20)16-9-19(21(22)24-10-16)25-30(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHXJZKJDWNSLBHJ-KBPBESRZSA-N
MW446.96 g/mol
LogP3.94
Rot. Bonds4

About N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 58229458) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID58229458
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)C[C@H](C)O1
InChIInChI=1S/C21H23ClN4O3S/c1-13-11-26(12-14(2)29-13)20-6-7-23-18-5-4-15(8-17(18)20)16-9-19(21(22)24-10-16)25-30(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyHXJZKJDWNSLBHJ-KBPBESRZSA-N
XLogP3.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 58229458) is N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is C[C@H]1CN(c2ccnc3ccc(-c4cnc(Cl)c(NS(C)(=O)=O)c4)cc23)C[C@H](C)O1.
What is the InChIKey of N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is HXJZKJDWNSLBHJ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-11-26(12-14(2)29-13)20-6-7-23-18-5-4-15(8-17(18)20)16-9-19(21(22)24-10-16)25-30(3,27)28/h4-10,13-14,25H,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 58229458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).