ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate

C21H24N2O5S — CID 3262513

IUPACethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1
InChIInChI=1S/C21H24N2O5S/c1-3-23-17-10-11-18(15-8-5-9-16(19(15)17)20(23)24)29(26,27)22-12-6-7-14(13-22)21(25)28-4-2/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3
InChIKeyXRVXDOZOZSFPIC-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.78
Rot. Bonds5

About ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate

ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 3262513) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate
PubChem CID3262513
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1
InChIInChI=1S/C21H24N2O5S/c1-3-23-17-10-11-18(15-8-5-9-16(19(15)17)20(23)24)29(26,27)22-12-6-7-14(13-22)21(25)28-4-2/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3
InChIKeyXRVXDOZOZSFPIC-UHFFFAOYSA-N
XLogP2.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-6-piperidin-1-ylsulfonylbenzo[cd]indol-2-one
CID 781532
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
CID 3388445
1-ethyl-2-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[cd]indole-6-sulfonamide
CID 118200169
ethyl 1-quinolin-8-ylsulfonylpiperidine-3-carboxylate
CID 2917197
ethyl (3R)-1-(2,6-difluorophenyl)sulfonylpiperidine-3-carboxylate
CID 92977544
ethyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 65427988
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl 1-(4-bromo-2-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 42997517

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate (CID 3262513) is ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)C1.
What is the InChIKey of ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is XRVXDOZOZSFPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-23-17-10-11-18(15-8-5-9-16(19(15)17)20(23)24)29(26,27)22-12-6-7-14(13-22)21(25)28-4-2/h5,8-11,14H,3-4,6-7,12-13H2,1-2H3.
What are the key properties of ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3262513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).