[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate

C18H15Cl2N3O6S — CID 68808251

IUPAC[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCNCC2OC(=O)O)c1
InChIInChI=1S/C18H15Cl2N3O6S/c19-12-6-13(20)8-14(7-12)28-15-2-1-11(9-21)5-16(15)30(26,27)23-4-3-22-10-17(23)29-18(24)25/h1-2,5-8,17,22H,3-4,10H2,(H,24,25)
InChIKeySHLYNPXQKXZJHJ-UHFFFAOYSA-N
MW472.31 g/mol
LogP3.27
Rot. Bonds5

About [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate

[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate (PubChem CID 68808251) has the molecular formula C18H15Cl2N3O6S and a molecular weight of 472.31 g/mol. Its IUPAC name is [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
PubChem CID68808251
Molecular FormulaC18H15Cl2N3O6S
Molecular Weight472.31 g/mol
Exact Mass471.01
IUPAC Name[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCNCC2OC(=O)O)c1
InChIInChI=1S/C18H15Cl2N3O6S/c19-12-6-13(20)8-14(7-12)28-15-2-1-11(9-21)5-16(15)30(26,27)23-4-3-22-10-17(23)29-18(24)25/h1-2,5-8,17,22H,3-4,10H2,(H,24,25)
InChIKeySHLYNPXQKXZJHJ-UHFFFAOYSA-N
XLogP3.27
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 159031209
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate?
The IUPAC name of [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate (CID 68808251) is [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate is N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCNCC2OC(=O)O)c1.
What is the InChIKey of [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate?
The InChIKey is SHLYNPXQKXZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O6S/c19-12-6-13(20)8-14(7-12)28-15-2-1-11(9-21)5-16(15)30(26,27)23-4-3-22-10-17(23)29-18(24)25/h1-2,5-8,17,22H,3-4,10H2,(H,24,25).
What are the key properties of [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate?
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate has a molecular weight of 472.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate is sourced from PubChem (CID 68808251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).