4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C18H26N4O5S2 — CID 4118030

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1
InChIInChI=1S/C18H26N4O5S2/c19-8-2-9-21-10-12-22(13-11-21)29(25,26)18-6-4-17(5-7-18)28(23,24)20-15-16-3-1-14-27-16/h4-7,16,20H,1-3,9-15H2
InChIKeyAXODPAQQLAXSFF-UHFFFAOYSA-N
MW442.56 g/mol
LogP0.36
Rot. Bonds8

About 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 4118030) has the molecular formula C18H26N4O5S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID4118030
Molecular FormulaC18H26N4O5S2
Molecular Weight442.56 g/mol
Exact Mass442.13
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1
InChIInChI=1S/C18H26N4O5S2/c19-8-2-9-21-10-12-22(13-11-21)29(25,26)18-6-4-17(5-7-18)28(23,24)20-15-16-3-1-14-27-16/h4-7,16,20H,1-3,9-15H2
InChIKeyAXODPAQQLAXSFF-UHFFFAOYSA-N
XLogP0.36
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
methyl (E)-2-cyano-3-[4-(oxolan-2-ylmethylsulfamoyl)anilino]prop-2-enoate
CID 17161249
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 7124105
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 4118030) is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1.
What is the InChIKey of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AXODPAQQLAXSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S2/c19-8-2-9-21-10-12-22(13-11-21)29(25,26)18-6-4-17(5-7-18)28(23,24)20-15-16-3-1-14-27-16/h4-7,16,20H,1-3,9-15H2.
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 442.56 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4118030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).