N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide

C22H28ClN3O3S — CID 25162152

IUPACN-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-3-24-12-14-26(15-13-24)30(28,29)19-10-11-21(23)20(16-19)22(27)25(4-2)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyKFYWLKBSBIZQDF-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.33
Rot. Bonds7

About N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide

N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 25162152) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
PubChem CID25162152
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC NameN-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1
InChIInChI=1S/C22H28ClN3O3S/c1-3-24-12-14-26(15-13-24)30(28,29)19-10-11-21(23)20(16-19)22(27)25(4-2)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeyKFYWLKBSBIZQDF-UHFFFAOYSA-N
XLogP3.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide (CID 25162152) is N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(CC)Cc3ccccc3)c2)CC1.
What is the InChIKey of N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is KFYWLKBSBIZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-3-24-12-14-26(15-13-24)30(28,29)19-10-11-21(23)20(16-19)22(27)25(4-2)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3.
What are the key properties of N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide?
N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 450.00 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-ethyl-5-(4-ethylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 25162152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).