4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile

C17H22N4O3S — CID 167959357

IUPAC4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C3CCCCNC3=O)CC2)cc1
InChIInChI=1S/C17H22N4O3S/c18-13-14-4-6-15(7-5-14)25(23,24)21-11-9-20(10-12-21)16-3-1-2-8-19-17(16)22/h4-7,16H,1-3,8-12H2,(H,19,22)
InChIKeyAKOPPPAHQBLOKG-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.53
Rot. Bonds3

About 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 167959357) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID167959357
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN(C3CCCCNC3=O)CC2)cc1
InChIInChI=1S/C17H22N4O3S/c18-13-14-4-6-15(7-5-14)25(23,24)21-11-9-20(10-12-21)16-3-1-2-8-19-17(16)22/h4-7,16H,1-3,8-12H2,(H,19,22)
InChIKeyAKOPPPAHQBLOKG-UHFFFAOYSA-N
XLogP0.53
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
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CID 81102847
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2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 167959357) is 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCN(C3CCCCNC3=O)CC2)cc1.
What is the InChIKey of 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is AKOPPPAHQBLOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c18-13-14-4-6-15(7-5-14)25(23,24)21-11-9-20(10-12-21)16-3-1-2-8-19-17(16)22/h4-7,16H,1-3,8-12H2,(H,19,22).
What are the key properties of 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 362.46 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxoazepan-3-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 167959357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).