1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide

C14H22BrN3O3S — CID 142605138

IUPAC1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)cc(Br)n1
InChIInChI=1S/C14H22BrN3O3S/c1-4-12-9-21-6-5-18(12)14-8-11(7-13(15)16-14)10-22(19,20)17(2)3/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVGKNLHNYMKYVRZ-LBPRGKRZSA-N
MW392.32 g/mol
LogP1.85
Rot. Bonds5

About 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide

1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide (PubChem CID 142605138) has the molecular formula C14H22BrN3O3S and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
PubChem CID142605138
Molecular FormulaC14H22BrN3O3S
Molecular Weight392.32 g/mol
Exact Mass391.06
IUPAC Name1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)cc(Br)n1
InChIInChI=1S/C14H22BrN3O3S/c1-4-12-9-21-6-5-18(12)14-8-11(7-13(15)16-14)10-22(19,20)17(2)3/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyVGKNLHNYMKYVRZ-LBPRGKRZSA-N
XLogP1.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 138699223
(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
CID 138688338
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 155388386
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
CID 175056101
sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
CID 142605101
4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
CID 138688413
4-(5-bromo-2-pyridinyl)-3-ethylmorpholine
CID 61375479
2-tert-butyl-6-(3-ethylmorpholin-4-yl)pyrimidin-4-amine
CID 80967084
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
tert-butyl-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]tin
CID 154639218

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide (CID 142605138) is 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(C)C)cc(Br)n1.
What is the InChIKey of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is VGKNLHNYMKYVRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22BrN3O3S/c1-4-12-9-21-6-5-18(12)14-8-11(7-13(15)16-14)10-22(19,20)17(2)3/h7-8,12H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide?
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 392.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 142605138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).