ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate

C14H20BrN3O5S2 — CID 3245804

IUPACethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3O5S2/c1-2-23-14(20)18-7-5-10(6-8-18)17-12(19)9-16-25(21,22)13-4-3-11(15)24-13/h3-4,10,16H,2,5-9H2,1H3,(H,17,19)
InChIKeyMXIHNKWMQLVURX-UHFFFAOYSA-N
MW454.37 g/mol
LogP1.53
Rot. Bonds6

About ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 3245804) has the molecular formula C14H20BrN3O5S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate
PubChem CID3245804
Molecular FormulaC14H20BrN3O5S2
Molecular Weight454.37 g/mol
Exact Mass453.00
IUPAC Nameethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C14H20BrN3O5S2/c1-2-23-14(20)18-7-5-10(6-8-18)17-12(19)9-16-25(21,22)13-4-3-11(15)24-13/h3-4,10,16H,2,5-9H2,1H3,(H,17,19)
InChIKeyMXIHNKWMQLVURX-UHFFFAOYSA-N
XLogP1.53
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate (CID 3245804) is ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is MXIHNKWMQLVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O5S2/c1-2-23-14(20)18-7-5-10(6-8-18)17-12(19)9-16-25(21,22)13-4-3-11(15)24-13/h3-4,10,16H,2,5-9H2,1H3,(H,17,19).
What are the key properties of ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3245804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).