ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate

C20H30N2O6S2 — CID 1167102

IUPACethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H30N2O6S2/c1-2-28-20(23)17-11-15-22(16-12-17)30(26,27)19-9-7-18(8-10-19)29(24,25)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3
InChIKeyGUYALNLNSKUBBB-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.22
Rot. Bonds6

About ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 1167102) has the molecular formula C20H30N2O6S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID1167102
Molecular FormulaC20H30N2O6S2
Molecular Weight458.60 g/mol
Exact Mass458.15
IUPAC Nameethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C20H30N2O6S2/c1-2-28-20(23)17-11-15-22(16-12-17)30(26,27)19-9-7-18(8-10-19)29(24,25)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3
InChIKeyGUYALNLNSKUBBB-UHFFFAOYSA-N
XLogP2.22
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carbonyl]piperidine-4-carboxylate
CID 50837293
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 1167102) is ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is GUYALNLNSKUBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S2/c1-2-28-20(23)17-11-15-22(16-12-17)30(26,27)19-9-7-18(8-10-19)29(24,25)21-13-5-3-4-6-14-21/h7-10,17H,2-6,11-16H2,1H3.
What are the key properties of ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1167102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).