methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate

C14H16BrNO4S — CID 18379650

IUPACmethyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrNO4S/c1-20-14(17)10-21(18,19)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-6H,7-10H2,1H3
InChIKeyNIDDBYZRZJCKRD-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate

methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379650) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379650
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Namemethyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H16BrNO4S/c1-20-14(17)10-21(18,19)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-6H,7-10H2,1H3
InChIKeyNIDDBYZRZJCKRD-UHFFFAOYSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
CID 44602037
1-((4-Bromobenzyl)sulfonyl)piperidine
CID 17741344
Methyl 2-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonylacetate
CID 18723290
1-[(4-Bromobenzyl)sulfonyl]-4-methylpiperidine
CID 17741345
2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoic acid
CID 18379550
methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate
CID 18379664
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylpropanoate
CID 18673777
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylacetate
CID 18673779
methyl 2-[[4-(4-bromo-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18673789
Methyl 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18673813
Methyl 1-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]sulfonylcyclopent-3-ene-1-carboxylate
CID 18673832
Methyl 2-({methyl[(4-bromophenyl)methyl]amino}sulfonyl)acetate
CID 18702043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379650) is methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(Br)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is NIDDBYZRZJCKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-20-14(17)10-21(18,19)16-8-6-12(7-9-16)11-2-4-13(15)5-3-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 374.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).