ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate

C20H28N4O4S — CID 25330284

IUPACethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1
InChIInChI=1S/C20H28N4O4S/c1-2-28-20(25)16-6-5-11-24(14-16)29(26,27)23-12-9-15(10-13-23)19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeySZVXWUYVSIFYMC-INIZCTEOSA-N
MW420.54 g/mol
LogP2.26
Rot. Bonds5

About ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate (PubChem CID 25330284) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate
PubChem CID25330284
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nameethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1
InChIInChI=1S/C20H28N4O4S/c1-2-28-20(25)16-6-5-11-24(14-16)29(26,27)23-12-9-15(10-13-23)19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeySZVXWUYVSIFYMC-INIZCTEOSA-N
XLogP2.26
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-1H-benzimidazole
CID 18148631
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
3-(1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-sulfonamide
CID 42936634
ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 46359174
ethyl (3R)-1-[(2R)-2-phenylpyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 34052695
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 55576245

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate (CID 25330284) is ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate?
The InChIKey is SZVXWUYVSIFYMC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-2-28-20(25)16-6-5-11-24(14-16)29(26,27)23-12-9-15(10-13-23)19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 25330284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).