N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide

C22H23ClN4O5S — CID 55472858

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H23ClN4O5S/c23-19-13-17(14-20-21(19)32-12-11-31-20)5-6-25-22(28)26-7-9-27(10-8-26)33(29,30)18-3-1-16(15-24)2-4-18/h1-4,13-14H,5-12H2,(H,25,28)
InChIKeySPZWCFHMSGWOCW-UHFFFAOYSA-N
MW490.97 g/mol
LogP2.24
Rot. Bonds5

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 55472858) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID55472858
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C22H23ClN4O5S/c23-19-13-17(14-20-21(19)32-12-11-31-20)5-6-25-22(28)26-7-9-27(10-8-26)33(29,30)18-3-1-16(15-24)2-4-18/h1-4,13-14H,5-12H2,(H,25,28)
InChIKeySPZWCFHMSGWOCW-UHFFFAOYSA-N
XLogP2.24
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55466900
(3aR,7aS)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 167943199
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 30297825
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52543700
(2R)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40896373
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
4-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715809
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 55464121

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide (CID 55472858) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is SPZWCFHMSGWOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c23-19-13-17(14-20-21(19)32-12-11-31-20)5-6-25-22(28)26-7-9-27(10-8-26)33(29,30)18-3-1-16(15-24)2-4-18/h1-4,13-14H,5-12H2,(H,25,28).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 490.97 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).