ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate

C16H23BrN2O4S — CID 51939551

IUPACethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O4S/c1-3-23-16(20)14-8-6-10-19(12-14)24(21,22)18(2)11-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyBELWXCREDQWDOL-AWEZNQCLSA-N
MW419.34 g/mol
LogP2.40
Rot. Bonds6

About ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate (PubChem CID 51939551) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate
PubChem CID51939551
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nameethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O4S/c1-3-23-16(20)14-8-6-10-19(12-14)24(21,22)18(2)11-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3/t14-/m0/s1
InChIKeyBELWXCREDQWDOL-AWEZNQCLSA-N
XLogP2.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
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ethyl 1-[azetidin-3-yl(methyl)sulfamoyl]piperidine-3-carboxylate
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ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
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CID 1345678
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
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ethyl 1-(phenylsulfamoyl)piperidine-3-carboxylate
CID 64591199
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate (CID 51939551) is ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(C)Cc2ccccc2Br)C1.
What is the InChIKey of ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate?
The InChIKey is BELWXCREDQWDOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-3-23-16(20)14-8-6-10-19(12-14)24(21,22)18(2)11-13-7-4-5-9-15(13)17/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 51939551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).