1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide

C28H34BrN3O5S — CID 138699223

IUPAC1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc(Br)n1
InChIInChI=1S/C28H34BrN3O5S/c1-4-24-19-37-14-13-32(24)28-16-23(15-27(29)30-28)20-38(33,34)31(17-21-5-9-25(35-2)10-6-21)18-22-7-11-26(36-3)12-8-22/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3/t24-/m0/s1
InChIKeyUWDPDFLZTYSUDD-DEOSSOPVSA-N
MW604.57 g/mol
LogP5.01
Rot. Bonds11

About 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide

1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 138699223) has the molecular formula C28H34BrN3O5S and a molecular weight of 604.57 g/mol. Its IUPAC name is 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID138699223
Molecular FormulaC28H34BrN3O5S
Molecular Weight604.57 g/mol
Exact Mass603.14
IUPAC Name1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCC[C@H]1COCCN1c1cc(CS(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc(Br)n1
InChIInChI=1S/C28H34BrN3O5S/c1-4-24-19-37-14-13-32(24)28-16-23(15-27(29)30-28)20-38(33,34)31(17-21-5-9-25(35-2)10-6-21)18-22-7-11-26(36-3)12-8-22/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3/t24-/m0/s1
InChIKeyUWDPDFLZTYSUDD-DEOSSOPVSA-N
XLogP5.01
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
CID 138688413
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
CID 142605138
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
(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-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 155401758
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
1-[6-[(3S)-3-ethylmorpholin-4-yl]-2-[2-(propan-2-yloxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 155401831
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
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 155388386
4-(5-bromo-2-pyridinyl)-3-ethylmorpholine
CID 61375479
[4-(4-methoxyphenyl)morpholin-3-yl]methanol
CID 117009227

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide (CID 138699223) is 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide is CC[C@H]1COCCN1c1cc(CS(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc(Br)n1.
What is the InChIKey of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is UWDPDFLZTYSUDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34BrN3O5S/c1-4-24-19-37-14-13-32(24)28-16-23(15-27(29)30-28)20-38(33,34)31(17-21-5-9-25(35-2)10-6-21)18-22-7-11-26(36-3)12-8-22/h5-12,15-16,24H,4,13-14,17-20H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide?
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 604.57 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-bis[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 138699223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).