4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

C17H27ClN4O2S+2 — CID 2261027

IUPAC4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(C[NH+]1CC[NH+](CCC#N)CC1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN4O2S/c1-17(2,14-22-12-10-21(11-13-22)9-3-8-19)20-25(23,24)16-6-4-15(18)5-7-16/h4-7,20H,3,9-14H2,1-2H3/p+2
InChIKeyBXBCLODNNAZBPM-UHFFFAOYSA-P
MW386.95 g/mol
LogP-0.91
Rot. Bonds7

About 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (PubChem CID 2261027) has the molecular formula C17H27ClN4O2S+2 and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
PubChem CID2261027
Molecular FormulaC17H27ClN4O2S+2
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(C[NH+]1CC[NH+](CCC#N)CC1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN4O2S/c1-17(2,14-22-12-10-21(11-13-22)9-3-8-19)20-25(23,24)16-6-4-15(18)5-7-16/h4-7,20H,3,9-14H2,1-2H3/p+2
InChIKeyBXBCLODNNAZBPM-UHFFFAOYSA-P
XLogP-0.91
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
CID 2346026
4-chloro-N-[(1S)-1-cyano-1-cyclopropylethyl]benzenesulfonamide
CID 8795320
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
N-[1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
CID 2314581
2-cyanoethyl 4-chlorobenzenesulfonate
CID 141412336
N-(1-amino-2-methylpropan-2-yl)-4-cyanobenzenesulfonamide
CID 55161784
N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4122064
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
CID 65032275
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9443852
4-chloro-N-[2-methyl-1-(4-methylsulfanylphenoxy)propan-2-yl]benzenesulfonamide
CID 21178372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (CID 2261027) is 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is CC(C)(C[NH+]1CC[NH+](CCC#N)CC1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The InChIKey is BXBCLODNNAZBPM-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H25ClN4O2S/c1-17(2,14-22-12-10-21(11-13-22)9-3-8-19)20-25(23,24)16-6-4-15(18)5-7-16/h4-7,20H,3,9-14H2,1-2H3/p+2.
What are the key properties of 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide has a molecular weight of 386.95 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(2-cyanoethyl)piperazine-1,4-diium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2261027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).