4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide

C21H32N4O4S2 — CID 5307625

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
SMILESCCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C21H32N4O4S2/c1-2-25(19-7-4-3-5-8-19)31(28,29)21-11-9-20(10-12-21)30(26,27)24-17-15-23(16-18-24)14-6-13-22/h9-12,19H,2-8,14-18H2,1H3
InChIKeyYDKXHIARYXSFGW-UHFFFAOYSA-N
MW468.65 g/mol
LogP2.25
Rot. Bonds8

About 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide

4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide (PubChem CID 5307625) has the molecular formula C21H32N4O4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
PubChem CID5307625
Molecular FormulaC21H32N4O4S2
Molecular Weight468.65 g/mol
Exact Mass468.19
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide
SMILESCCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C21H32N4O4S2/c1-2-25(19-7-4-3-5-8-19)31(28,29)21-11-9-20(10-12-21)30(26,27)24-17-15-23(16-18-24)14-6-13-22/h9-12,19H,2-8,14-18H2,1H3
InChIKeyYDKXHIARYXSFGW-UHFFFAOYSA-N
XLogP2.25
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.25
H-Bond Donors ≤ 50
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-cyclohexyl-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide (CID 5307625) is 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide is CCN(C1CCCCC1)S(=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-cyclohexyl-N-ethylbenzenesulfonamide?
The InChIKey is YDKXHIARYXSFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S2/c1-2-25(19-7-4-3-5-8-19)31(28,29)21-11-9-20(10-12-21)30(26,27)24-17-15-23(16-18-24)14-6-13-22/h9-12,19H,2-8,14-18H2,1H3.
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide?
4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonyl-N-cyclohexyl-N-ethylbenzenesulfonamide has a molecular weight of 468.65 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 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-cyclohexyl-N-ethylbenzenesulfonamide is sourced from PubChem (CID 5307625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).