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

C20H30N4O4S2 — CID 5307430

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C20H30N4O4S2/c1-17-5-2-3-6-20(17)22-29(25,26)18-7-9-19(10-8-18)30(27,28)24-15-13-23(14-16-24)12-4-11-21/h7-10,17,20,22H,2-6,12-16H2,1H3
InChIKeyFGSMNVWSQOWNBJ-UHFFFAOYSA-N
MW454.62 g/mol
LogP1.76
Rot. Bonds7

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

4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide (PubChem CID 5307430) has the molecular formula C20H30N4O4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide
PubChem CID5307430
Molecular FormulaC20H30N4O4S2
Molecular Weight454.62 g/mol
Exact Mass454.17
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C20H30N4O4S2/c1-17-5-2-3-6-20(17)22-29(25,26)18-7-9-19(10-8-18)30(27,28)24-15-13-23(14-16-24)12-4-11-21/h7-10,17,20,22H,2-6,12-16H2,1H3
InChIKeyFGSMNVWSQOWNBJ-UHFFFAOYSA-N
XLogP1.76
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide (CID 5307430) is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide is CC1CCCCC1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide?
The InChIKey is FGSMNVWSQOWNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S2/c1-17-5-2-3-6-20(17)22-29(25,26)18-7-9-19(10-8-18)30(27,28)24-15-13-23(14-16-24)12-4-11-21/h7-10,17,20,22H,2-6,12-16H2,1H3.
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide?
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide has a molecular weight of 454.62 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-(2-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 5307430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).